4-amino-3-(3-chloro-2-oxopropyl)benzonitrile

C10H9ClN2O — CID 131010229

IUPAC4-amino-3-(3-chloro-2-oxopropyl)benzonitrile
SMILESN#Cc1ccc(N)c(CC(=O)CCl)c1
InChIInChI=1S/C10H9ClN2O/c11-5-9(14)4-8-3-7(6-12)1-2-10(8)13/h1-3H,4-5,13H2
InChIKeyCZCOJZUNZCYNMB-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.49
Rot. Bonds3

About 4-amino-3-(3-chloro-2-oxopropyl)benzonitrile

4-amino-3-(3-chloro-2-oxopropyl)benzonitrile (PubChem CID 131010229) has the molecular formula C10H9ClN2O and a molecular weight of 208.65 g/mol. Its IUPAC name is 4-amino-3-(3-chloro-2-oxopropyl)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(3-chloro-2-oxopropyl)benzonitrile
PubChem CID131010229
Molecular FormulaC10H9ClN2O
Molecular Weight208.65 g/mol
Exact Mass208.04
IUPAC Name4-amino-3-(3-chloro-2-oxopropyl)benzonitrile
SMILESN#Cc1ccc(N)c(CC(=O)CCl)c1
InChIInChI=1S/C10H9ClN2O/c11-5-9(14)4-8-3-7(6-12)1-2-10(8)13/h1-3H,4-5,13H2
InChIKeyCZCOJZUNZCYNMB-UHFFFAOYSA-N
XLogP1.49
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.49
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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Related Compounds

2-[2-(3-chloro-2-oxopropyl)-4-cyanophenyl]-2-hydroxyacetic acid
CID 134656543
methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate
CID 171238118
4-amino-3-(2-methylpropyl)benzonitrile
CID 146318653
4-amino-3-butylbenzonitrile
CID 165437908
3,4-bis(chloromethyl)benzonitrile
CID 154362906
3-bromo-5-(3-chloro-2-oxopropyl)benzonitrile
CID 118832341
1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one
CID 130837810
2-(2-amino-5-cyanoanilino)ethylurea
CID 104712227
4-amino-3-hydroxybenzonitrile;hydrochloride
CID 57364476
4-(chloromethyl)-3-ethylbenzonitrile
CID 91883782
1-(4-amino-3-methylphenyl)-3-chloropropan-2-one
CID 118838029
1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one
CID 130849043

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-chloro-2-oxopropyl)benzonitrile?
The IUPAC name of 4-amino-3-(3-chloro-2-oxopropyl)benzonitrile (CID 131010229) is 4-amino-3-(3-chloro-2-oxopropyl)benzonitrile.
What is the SMILES notation for 4-amino-3-(3-chloro-2-oxopropyl)benzonitrile?
The canonical SMILES for 4-amino-3-(3-chloro-2-oxopropyl)benzonitrile is N#Cc1ccc(N)c(CC(=O)CCl)c1.
What is the InChIKey of 4-amino-3-(3-chloro-2-oxopropyl)benzonitrile?
The InChIKey is CZCOJZUNZCYNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O/c11-5-9(14)4-8-3-7(6-12)1-2-10(8)13/h1-3H,4-5,13H2.
What are the key properties of 4-amino-3-(3-chloro-2-oxopropyl)benzonitrile?
4-amino-3-(3-chloro-2-oxopropyl)benzonitrile has a molecular weight of 208.65 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-chloro-2-oxopropyl)benzonitrile is sourced from PubChem (CID 131010229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).