3-(2-cyanoacetyl)benzonitrile

C10H6N2O — CID 23423882

IUPAC3-(2-cyanoacetyl)benzonitrile
SMILESN#CCC(=O)c1cccc(C#N)c1
InChIInChI=1S/C10H6N2O/c11-5-4-10(13)9-3-1-2-8(6-9)7-12/h1-3,6H,4H2
InChIKeyCWULKMSXLFIFKW-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.65
Rot. Bonds2

About 3-(2-cyanoacetyl)benzonitrile

3-(2-cyanoacetyl)benzonitrile (PubChem CID 23423882) has the molecular formula C10H6N2O and a molecular weight of 170.17 g/mol. Its IUPAC name is 3-(2-cyanoacetyl)benzonitrile.

Molecular Properties

Compound Name3-(2-cyanoacetyl)benzonitrile
PubChem CID23423882
Molecular FormulaC10H6N2O
Molecular Weight170.17 g/mol
Exact Mass170.05
IUPAC Name3-(2-cyanoacetyl)benzonitrile
SMILESN#CCC(=O)c1cccc(C#N)c1
InChIInChI=1S/C10H6N2O/c11-5-4-10(13)9-3-1-2-8(6-9)7-12/h1-3,6H,4H2
InChIKeyCWULKMSXLFIFKW-UHFFFAOYSA-N
XLogP1.65
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(3-methylbutanoyl)benzonitrile
CID 58853951
3-(4-oxopentanoyl)benzonitrile
CID 43608274
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-(3-oxopentanoyl)benzonitrile
CID 63990730
3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile
CID 170468388
3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile
CID 67057138
3-cyanobenzoic acid;silver
CID 88821173
methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate
CID 63990922
3-(7-chloroheptanoyl)benzonitrile
CID 24726806

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoacetyl)benzonitrile?
The IUPAC name of 3-(2-cyanoacetyl)benzonitrile (CID 23423882) is 3-(2-cyanoacetyl)benzonitrile.
What is the SMILES notation for 3-(2-cyanoacetyl)benzonitrile?
The canonical SMILES for 3-(2-cyanoacetyl)benzonitrile is N#CCC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-(2-cyanoacetyl)benzonitrile?
The InChIKey is CWULKMSXLFIFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O/c11-5-4-10(13)9-3-1-2-8(6-9)7-12/h1-3,6H,4H2.
What are the key properties of 3-(2-cyanoacetyl)benzonitrile?
3-(2-cyanoacetyl)benzonitrile has a molecular weight of 170.17 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoacetyl)benzonitrile is sourced from PubChem (CID 23423882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).