2-(benzhydrylideneamino)-5-oxopentanenitrile

C18H16N2O — CID 71319783

IUPAC2-(benzhydrylideneamino)-5-oxopentanenitrile
SMILESN#CC(CCC=O)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16N2O/c19-14-17(12-7-13-21)20-18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,13,17H,7,12H2
InChIKeyXSGKCQVTTKZHFP-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.40
Rot. Bonds6

About 2-(benzhydrylideneamino)-5-oxopentanenitrile

2-(benzhydrylideneamino)-5-oxopentanenitrile (PubChem CID 71319783) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-5-oxopentanenitrile.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-5-oxopentanenitrile
PubChem CID71319783
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name2-(benzhydrylideneamino)-5-oxopentanenitrile
SMILESN#CC(CCC=O)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16N2O/c19-14-17(12-7-13-21)20-18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,13,17H,7,12H2
InChIKeyXSGKCQVTTKZHFP-UHFFFAOYSA-N
XLogP3.40
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(benzhydrylideneamino)butanenitrile
CID 24977176
2-(benzhydrylideneamino)-4,4,4-trifluorobutanenitrile
CID 170357738
methyl 2-[3-(benzhydrylideneamino)-3-cyanopropoxy]benzoate
CID 18316689
(E)-2-(benzhydrylideneamino)-5-dimethoxyphosphorylpent-4-enenitrile
CID 5324043
3-(benzhydrylideneamino)propanal
CID 11447740
2-(benzhydrylideneamino)-3-quinolin-4-ylpropanenitrile
CID 23499212
2-(benzhydrylideneamino)pent-4-ynal
CID 88966855
4-nitroso-6-oxo-6-phenylhexanal
CID 175096375
2-(benzhydrylideneamino)-3-(5-bromo-3-fluoro-2-pyridinyl)propanenitrile
CID 170711276
2-(benzhydrylideneamino)-3-(6-chloro-2-oxo-1H-quinolin-3-yl)propanenitrile
CID 170631876
(2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile
CID 53349146
2-(benzhydrylideneamino)-2-(2-methylphenyl)acetonitrile
CID 14591087

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-5-oxopentanenitrile?
The IUPAC name of 2-(benzhydrylideneamino)-5-oxopentanenitrile (CID 71319783) is 2-(benzhydrylideneamino)-5-oxopentanenitrile.
What is the SMILES notation for 2-(benzhydrylideneamino)-5-oxopentanenitrile?
The canonical SMILES for 2-(benzhydrylideneamino)-5-oxopentanenitrile is N#CC(CCC=O)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)-5-oxopentanenitrile?
The InChIKey is XSGKCQVTTKZHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c19-14-17(12-7-13-21)20-18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,13,17H,7,12H2.
What are the key properties of 2-(benzhydrylideneamino)-5-oxopentanenitrile?
2-(benzhydrylideneamino)-5-oxopentanenitrile has a molecular weight of 276.34 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-5-oxopentanenitrile is sourced from PubChem (CID 71319783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).