1-[(7-methoxy-2-oxochromen-4-yl)methyl]imidazole-4,5-dicarbonitrile

C16H10N4O3 — CID 75508734

IUPAC1-[(7-methoxy-2-oxochromen-4-yl)methyl]imidazole-4,5-dicarbonitrile
SMILESCOc1ccc2c(Cn3cnc(C#N)c3C#N)cc(=O)oc2c1
InChIInChI=1S/C16H10N4O3/c1-22-11-2-3-12-10(4-16(21)23-15(12)5-11)8-20-9-19-13(6-17)14(20)7-18/h2-5,9H,8H2,1H3
InChIKeyRCBAIKBIAJQDFB-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.79
Rot. Bonds3

About 1-[(7-methoxy-2-oxochromen-4-yl)methyl]imidazole-4,5-dicarbonitrile

1-[(7-methoxy-2-oxochromen-4-yl)methyl]imidazole-4,5-dicarbonitrile (PubChem CID 75508734) has the molecular formula C16H10N4O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 1-[(7-methoxy-2-oxochromen-4-yl)methyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[(7-methoxy-2-oxochromen-4-yl)methyl]imidazole-4,5-dicarbonitrile
PubChem CID75508734
Molecular FormulaC16H10N4O3
Molecular Weight306.28 g/mol
Exact Mass306.08
IUPAC Name1-[(7-methoxy-2-oxochromen-4-yl)methyl]imidazole-4,5-dicarbonitrile
SMILESCOc1ccc2c(Cn3cnc(C#N)c3C#N)cc(=O)oc2c1
InChIInChI=1S/C16H10N4O3/c1-22-11-2-3-12-10(4-16(21)23-15(12)5-11)8-20-9-19-13(6-17)14(20)7-18/h2-5,9H,8H2,1H3
InChIKeyRCBAIKBIAJQDFB-UHFFFAOYSA-N
XLogP1.79
TPSA104.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 86794628
1-[(7-methoxy-2-oxochromen-4-yl)methyl]pyrrolidine-2,5-dione
CID 7819577
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
1-[(7-methoxy-2-oxochromen-4-yl)methyl]-3-methylimidazolidine-2,4,5-trione
CID 7756897
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
3-chloro-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 2458121
4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
CID 27149617
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732
7-methoxy-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 46563126
3-[(7-methoxy-2-oxochromen-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 3886642
4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-2-one
CID 2657102
(5R)-3-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 7242212

Frequently Asked Questions

What is the IUPAC name of 1-[(7-methoxy-2-oxochromen-4-yl)methyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[(7-methoxy-2-oxochromen-4-yl)methyl]imidazole-4,5-dicarbonitrile (CID 75508734) is 1-[(7-methoxy-2-oxochromen-4-yl)methyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[(7-methoxy-2-oxochromen-4-yl)methyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[(7-methoxy-2-oxochromen-4-yl)methyl]imidazole-4,5-dicarbonitrile is COc1ccc2c(Cn3cnc(C#N)c3C#N)cc(=O)oc2c1.
What is the InChIKey of 1-[(7-methoxy-2-oxochromen-4-yl)methyl]imidazole-4,5-dicarbonitrile?
The InChIKey is RCBAIKBIAJQDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O3/c1-22-11-2-3-12-10(4-16(21)23-15(12)5-11)8-20-9-19-13(6-17)14(20)7-18/h2-5,9H,8H2,1H3.
What are the key properties of 1-[(7-methoxy-2-oxochromen-4-yl)methyl]imidazole-4,5-dicarbonitrile?
1-[(7-methoxy-2-oxochromen-4-yl)methyl]imidazole-4,5-dicarbonitrile has a molecular weight of 306.28 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-methoxy-2-oxochromen-4-yl)methyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 75508734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).