4-amino-2-(4-oxobut-1-enyl)benzonitrile

C11H10N2O — CID 170481821

IUPAC4-amino-2-(4-oxobut-1-enyl)benzonitrile
SMILESN#Cc1ccc(N)cc1C=CCC=O
InChIInChI=1S/C11H10N2O/c12-8-10-4-5-11(13)7-9(10)3-1-2-6-14/h1,3-7H,2,13H2
InChIKeyPMVDRIHTMHIXSX-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.74
Rot. Bonds3

About 4-amino-2-(4-oxobut-1-enyl)benzonitrile

4-amino-2-(4-oxobut-1-enyl)benzonitrile (PubChem CID 170481821) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-amino-2-(4-oxobut-1-enyl)benzonitrile.

Molecular Properties

Compound Name4-amino-2-(4-oxobut-1-enyl)benzonitrile
PubChem CID170481821
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name4-amino-2-(4-oxobut-1-enyl)benzonitrile
SMILESN#Cc1ccc(N)cc1C=CCC=O
InChIInChI=1S/C11H10N2O/c12-8-10-4-5-11(13)7-9(10)3-1-2-6-14/h1,3-7H,2,13H2
InChIKeyPMVDRIHTMHIXSX-UHFFFAOYSA-N
XLogP1.74
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-oxobut-1-enyl)benzonitrile?
The IUPAC name of 4-amino-2-(4-oxobut-1-enyl)benzonitrile (CID 170481821) is 4-amino-2-(4-oxobut-1-enyl)benzonitrile.
What is the SMILES notation for 4-amino-2-(4-oxobut-1-enyl)benzonitrile?
The canonical SMILES for 4-amino-2-(4-oxobut-1-enyl)benzonitrile is N#Cc1ccc(N)cc1C=CCC=O.
What is the InChIKey of 4-amino-2-(4-oxobut-1-enyl)benzonitrile?
The InChIKey is PMVDRIHTMHIXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c12-8-10-4-5-11(13)7-9(10)3-1-2-6-14/h1,3-7H,2,13H2.
What are the key properties of 4-amino-2-(4-oxobut-1-enyl)benzonitrile?
4-amino-2-(4-oxobut-1-enyl)benzonitrile has a molecular weight of 186.21 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-oxobut-1-enyl)benzonitrile is sourced from PubChem (CID 170481821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).