Molecule

10476-41-2

AlkaPlorer ID: AK012103

Synonym: 'Cid 151518', "4-Methoxy-2,2'-bipyrrole-5-carboxaldehyde"

IUPAC Name: 3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrole-2-carbaldehyde

SMILES: COC1=C(C=O)NC(C2=CC=CN2)=C1

InChI: InChI=1S/C10H10N2O2/c1-14-10-5-8(12-9(10)6-13)7-3-2-4-11-7/h2-6,11-12H,1H3

InChIKey: MQCYELLGZFKAFD-UHFFFAOYSA-N

PubChem CID: 151518

CAS: 10476-41-2

LOTUS: LTS0154422

COCONUT: CNP0172206

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Streptomyces albidoflavus	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria

Molecule Weight: 190.20200000000003

TPSA？: 57.88

MolLogP？: 1.8309

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

AKRT ID	Reaction	Reaction Link ID
AKRT009329	CCCCCCCCCCCc1ccc[nH]1.COc1cc(-c2ccc[nH]2)[nH]c1C=O>>CCCCCCCCCCCc1ccc(/C=C2/N=C(c3ccc[nH]3)C=C2OC)[nH]1	R11673
AKRT009330	CCCCCCCCCCCc1ccc[nH]1.COc1cc(-c2ccc[nH]2)[nH]c1C=O>>CCCCCCCCCCCc1ccc(/C=C2\N=C(c3ccc[nH]3)C=C2OC)[nH]1	RXN-15800
AKRT009433	CCCCCc1cc[nH]c1C.COc1cc(-c2ccc[nH]2)[nH]c1C=O>>CCCCCC1=C/C(=C/c2[nH]c(-c3ccc[nH]3)cc2OC)N=C1C	RXN-15787
AKRT009434	CCCCCc1cc[nH]c1C.COc1cc(-c2ccc[nH]2)[nH]c1C=O>>CCCCCc1cc(/C=C2/N=C(c3ccc[nH]3)C=C2OC)[nH]c1C	R11662
AKRT014735	C[SAH].O=Cc1[nH]c(-c2ccc[nH]2)cc1O>>COc1cc(-c2ccc[nH]2)[nH]c1C=O	RXN-15786