2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile

C18H14N2O2 — CID 42919621

IUPAC2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile
SMILESCc1cc(=O)oc2cc(NCc3ccccc3C#N)ccc12
InChIInChI=1S/C18H14N2O2/c1-12-8-18(21)22-17-9-15(6-7-16(12)17)20-11-14-5-3-2-4-13(14)10-19/h2-9,20H,11H2,1H3
InChIKeyQJGJVVCHEOZHRO-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.59
Rot. Bonds3

About 2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile

2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile (PubChem CID 42919621) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile
PubChem CID42919621
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile
SMILESCc1cc(=O)oc2cc(NCc3ccccc3C#N)ccc12
InChIInChI=1S/C18H14N2O2/c1-12-8-18(21)22-17-9-15(6-7-16(12)17)20-11-14-5-3-2-4-13(14)10-19/h2-9,20H,11H2,1H3
InChIKeyQJGJVVCHEOZHRO-UHFFFAOYSA-N
XLogP3.59
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile
CID 114017959
7-[(2-hydroxy-3,5-diiodophenyl)methylamino]-4-methylchromen-2-one
CID 71589289
4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide
CID 42949730
7-anilino-4-methylchromen-2-one
CID 804341
2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile
CID 107936050
4-methyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]chromen-2-one
CID 43074577
7-(4-fluorobutylamino)-4-methylchromen-2-one
CID 166193275
4-methyl-7-(pentylamino)chromen-2-one
CID 88996425
1-cyano-N-(4-methyl-2-oxochromen-7-yl)-N'-phenylmethanimidamide
CID 139187516
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
2-[(2,6-dimethylanilino)methyl]benzonitrile
CID 60688762
2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile
CID 43825981

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile?
The IUPAC name of 2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile (CID 42919621) is 2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile?
The canonical SMILES for 2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile is Cc1cc(=O)oc2cc(NCc3ccccc3C#N)ccc12.
What is the InChIKey of 2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile?
The InChIKey is QJGJVVCHEOZHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-12-8-18(21)22-17-9-15(6-7-16(12)17)20-11-14-5-3-2-4-13(14)10-19/h2-9,20H,11H2,1H3.
What are the key properties of 2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile?
2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile has a molecular weight of 290.32 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 42919621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).