5-amino-2-(2-chloropropanoyl)benzonitrile

C10H9ClN2O — CID 118832387

IUPAC5-amino-2-(2-chloropropanoyl)benzonitrile
SMILESCC(Cl)C(=O)c1ccc(N)cc1C#N
InChIInChI=1S/C10H9ClN2O/c1-6(11)10(14)9-3-2-8(13)4-7(9)5-12/h2-4,6H,13H2,1H3
InChIKeyBCWVTYDOKPTYNP-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.95
Rot. Bonds2

About 5-amino-2-(2-chloropropanoyl)benzonitrile

5-amino-2-(2-chloropropanoyl)benzonitrile (PubChem CID 118832387) has the molecular formula C10H9ClN2O and a molecular weight of 208.65 g/mol. Its IUPAC name is 5-amino-2-(2-chloropropanoyl)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2-chloropropanoyl)benzonitrile
PubChem CID118832387
Molecular FormulaC10H9ClN2O
Molecular Weight208.65 g/mol
Exact Mass208.04
IUPAC Name5-amino-2-(2-chloropropanoyl)benzonitrile
SMILESCC(Cl)C(=O)c1ccc(N)cc1C#N
InChIInChI=1S/C10H9ClN2O/c1-6(11)10(14)9-3-2-8(13)4-7(9)5-12/h2-4,6H,13H2,1H3
InChIKeyBCWVTYDOKPTYNP-UHFFFAOYSA-N
XLogP1.95
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-chloropropanoyl)benzonitrile?
The IUPAC name of 5-amino-2-(2-chloropropanoyl)benzonitrile (CID 118832387) is 5-amino-2-(2-chloropropanoyl)benzonitrile.
What is the SMILES notation for 5-amino-2-(2-chloropropanoyl)benzonitrile?
The canonical SMILES for 5-amino-2-(2-chloropropanoyl)benzonitrile is CC(Cl)C(=O)c1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-(2-chloropropanoyl)benzonitrile?
The InChIKey is BCWVTYDOKPTYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O/c1-6(11)10(14)9-3-2-8(13)4-7(9)5-12/h2-4,6H,13H2,1H3.
What are the key properties of 5-amino-2-(2-chloropropanoyl)benzonitrile?
5-amino-2-(2-chloropropanoyl)benzonitrile has a molecular weight of 208.65 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-chloropropanoyl)benzonitrile is sourced from PubChem (CID 118832387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).