3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile

C18H14N2O2 — CID 123846534

IUPAC3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile
SMILESCc1c(Cc2cccc(N)c2)c(=O)oc2ccc(C#N)cc12
InChIInChI=1S/C18H14N2O2/c1-11-15-9-13(10-19)5-6-17(15)22-18(21)16(11)8-12-3-2-4-14(20)7-12/h2-7,9H,8,20H2,1H3
InChIKeyJMAUZVIUDBNIIA-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.15
Rot. Bonds2

About 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile

3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile (PubChem CID 123846534) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile.

Molecular Properties

Compound Name3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile
PubChem CID123846534
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile
SMILESCc1c(Cc2cccc(N)c2)c(=O)oc2ccc(C#N)cc12
InChIInChI=1S/C18H14N2O2/c1-11-15-9-13(10-19)5-6-17(15)22-18(21)16(11)8-12-3-2-4-14(20)7-12/h2-7,9H,8,20H2,1H3
InChIKeyJMAUZVIUDBNIIA-UHFFFAOYSA-N
XLogP3.15
TPSA80.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminophenyl)-2H-chromen-2-one
CID 720985
3-(4-aminophenyl)-2H-chromen-2-one
CID 310860
6-Amino-3-phenyl-2H-chromen-2-one
CID 617017
[6-cyano-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 76335375
2-(2-Aminophenyl)-6-methylchromen-4-one
CID 11107795
3-(3-Aminophenyl)-6-methylchromen-2-one
CID 118724440
3-(4-Aminophenyl)-6-methylchromen-2-one
CID 118724441
3-(4-Amino-2-methylphenyl)-2H-1-benzopyran-2-one
CID 776819
6-cyano-2,2-dimethyl-N-phenylchromene-4-carboxamide
CID 15054570
6-(3-Aminophenyl)-5,7-dimethyl-4-phenylchromen-2-one
CID 6540212
2-(3-Aminophenyl)-6-methyl-chromen-4-one
CID 10977911
Ethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate
CID 11012733

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile?
The IUPAC name of 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile (CID 123846534) is 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile.
What is the SMILES notation for 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile?
The canonical SMILES for 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile is Cc1c(Cc2cccc(N)c2)c(=O)oc2ccc(C#N)cc12.
What is the InChIKey of 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile?
The InChIKey is JMAUZVIUDBNIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-11-15-9-13(10-19)5-6-17(15)22-18(21)16(11)8-12-3-2-4-14(20)7-12/h2-7,9H,8,20H2,1H3.
What are the key properties of 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile?
3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile has a molecular weight of 290.32 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile is sourced from PubChem (CID 123846534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).