3-(5-imino-2-oxo-3-phenylcyclopentyl)benzonitrile

C18H14N2O — CID 57224012

IUPAC3-(5-imino-2-oxo-3-phenylcyclopentyl)benzonitrile
SMILES[H]/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C#N)c1
InChIInChI=1S/C18H14N2O/c19-11-12-5-4-8-14(9-12)17-16(20)10-15(18(17)21)13-6-2-1-3-7-13/h1-9,15,17,20H,10H2/b20-16+
InChIKeyFBKCPMPYYDVUES-CAPFRKAQSA-N
MW274.32 g/mol
LogP3.42
Rot. Bonds2

About 3-(5-imino-2-oxo-3-phenylcyclopentyl)benzonitrile

3-(5-imino-2-oxo-3-phenylcyclopentyl)benzonitrile (PubChem CID 57224012) has the molecular formula C18H14N2O and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(5-imino-2-oxo-3-phenylcyclopentyl)benzonitrile.

Molecular Properties

Compound Name3-(5-imino-2-oxo-3-phenylcyclopentyl)benzonitrile
PubChem CID57224012
Molecular FormulaC18H14N2O
Molecular Weight274.32 g/mol
Exact Mass274.11
IUPAC Name3-(5-imino-2-oxo-3-phenylcyclopentyl)benzonitrile
SMILES[H]/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C#N)c1
InChIInChI=1S/C18H14N2O/c19-11-12-5-4-8-14(9-12)17-16(20)10-15(18(17)21)13-6-2-1-3-7-13/h1-9,15,17,20H,10H2/b20-16+
InChIKeyFBKCPMPYYDVUES-CAPFRKAQSA-N
XLogP3.42
TPSA64.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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3-[(1R)-3-oxocyclopentyl]benzonitrile
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3-(6-amino-4-phenyl-4,5-dihydropyridazin-3-yl)benzonitrile
CID 64691379
3-[(1R,2R)-2-(aminomethyl)cyclopropyl]benzonitrile
CID 94556811
5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169451231
3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile
CID 67060962
3-(5-ethyl-1-oxo-1,4-thiazinan-3-yl)benzonitrile
CID 66228197
3-(2-oxo-1,3-oxazolidin-4-yl)benzonitrile
CID 130943305
3-[(1R,2R)-2-aminocyclopentyl]benzonitrile
CID 130943914
2-amino-4-(3-cyanophenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
CID 127044486
3-(thian-4-yl)benzonitrile
CID 117292000
(2R,3R)-2-(3-cyanophenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid
CID 95598832

Frequently Asked Questions

What is the IUPAC name of 3-(5-imino-2-oxo-3-phenylcyclopentyl)benzonitrile?
The IUPAC name of 3-(5-imino-2-oxo-3-phenylcyclopentyl)benzonitrile (CID 57224012) is 3-(5-imino-2-oxo-3-phenylcyclopentyl)benzonitrile.
What is the SMILES notation for 3-(5-imino-2-oxo-3-phenylcyclopentyl)benzonitrile?
The canonical SMILES for 3-(5-imino-2-oxo-3-phenylcyclopentyl)benzonitrile is [H]/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C#N)c1.
What is the InChIKey of 3-(5-imino-2-oxo-3-phenylcyclopentyl)benzonitrile?
The InChIKey is FBKCPMPYYDVUES-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H14N2O/c19-11-12-5-4-8-14(9-12)17-16(20)10-15(18(17)21)13-6-2-1-3-7-13/h1-9,15,17,20H,10H2/b20-16+.
What are the key properties of 3-(5-imino-2-oxo-3-phenylcyclopentyl)benzonitrile?
3-(5-imino-2-oxo-3-phenylcyclopentyl)benzonitrile has a molecular weight of 274.32 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-imino-2-oxo-3-phenylcyclopentyl)benzonitrile is sourced from PubChem (CID 57224012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).