3-(3-cyano-4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile

C18H10N2O3 — CID 141110271

IUPAC3-(3-cyano-4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile
SMILESCc1ccc2occ(-c3ccc(O)c(C#N)c3)c(=O)c2c1C#N
InChIInChI=1S/C18H10N2O3/c1-10-2-5-16-17(13(10)8-20)18(22)14(9-23-16)11-3-4-15(21)12(6-11)7-19/h2-6,9,21H,1H3
InChIKeyHRHWWRMOQRJDJP-UHFFFAOYSA-N
MW302.29 g/mol
LogP3.22
Rot. Bonds1

About 3-(3-cyano-4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile

3-(3-cyano-4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile (PubChem CID 141110271) has the molecular formula C18H10N2O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is 3-(3-cyano-4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile.

Molecular Properties

Compound Name3-(3-cyano-4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile
PubChem CID141110271
Molecular FormulaC18H10N2O3
Molecular Weight302.29 g/mol
Exact Mass302.07
IUPAC Name3-(3-cyano-4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile
SMILESCc1ccc2occ(-c3ccc(O)c(C#N)c3)c(=O)c2c1C#N
InChIInChI=1S/C18H10N2O3/c1-10-2-5-16-17(13(10)8-20)18(22)14(9-23-16)11-3-4-15(21)12(6-11)7-19/h2-6,9,21H,1H3
InChIKeyHRHWWRMOQRJDJP-UHFFFAOYSA-N
XLogP3.22
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile
CID 141110272
5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one
CID 141110226
3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde
CID 141110262
3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one
CID 143775868
6-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-7-methylchromen-4-one
CID 42604870
CID 66722646
CID 66722646
3-(4-hydroxy-3-nitrophenyl)-6-methyl-7-nitrochromen-4-one
CID 141110186
3-(3-chloro-4-hydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 90876444
3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile
CID 169425543
2-hydroxy-5-(3-methylphenyl)benzonitrile
CID 53219819
3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one
CID 121449503
2-hydroxy-5-(4-hydroxyphenyl)benzonitrile
CID 53219834

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile?
The IUPAC name of 3-(3-cyano-4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile (CID 141110271) is 3-(3-cyano-4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile.
What is the SMILES notation for 3-(3-cyano-4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile?
The canonical SMILES for 3-(3-cyano-4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile is Cc1ccc2occ(-c3ccc(O)c(C#N)c3)c(=O)c2c1C#N.
What is the InChIKey of 3-(3-cyano-4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile?
The InChIKey is HRHWWRMOQRJDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O3/c1-10-2-5-16-17(13(10)8-20)18(22)14(9-23-16)11-3-4-15(21)12(6-11)7-19/h2-6,9,21H,1H3.
What are the key properties of 3-(3-cyano-4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile?
3-(3-cyano-4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile has a molecular weight of 302.29 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile is sourced from PubChem (CID 141110271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).