2-amino-3-(1-chloro-2-oxopropyl)benzonitrile

C10H9ClN2O — CID 130779131

IUPAC2-amino-3-(1-chloro-2-oxopropyl)benzonitrile
SMILESCC(=O)C(Cl)c1cccc(C#N)c1N
InChIInChI=1S/C10H9ClN2O/c1-6(14)9(11)8-4-2-3-7(5-12)10(8)13/h2-4,9H,13H2,1H3
InChIKeyASAXPLSPTGCZTO-UHFFFAOYSA-N
MW208.65 g/mol
LogP2.01
Rot. Bonds2

About 2-amino-3-(1-chloro-2-oxopropyl)benzonitrile

2-amino-3-(1-chloro-2-oxopropyl)benzonitrile (PubChem CID 130779131) has the molecular formula C10H9ClN2O and a molecular weight of 208.65 g/mol. Its IUPAC name is 2-amino-3-(1-chloro-2-oxopropyl)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(1-chloro-2-oxopropyl)benzonitrile
PubChem CID130779131
Molecular FormulaC10H9ClN2O
Molecular Weight208.65 g/mol
Exact Mass208.04
IUPAC Name2-amino-3-(1-chloro-2-oxopropyl)benzonitrile
SMILESCC(=O)C(Cl)c1cccc(C#N)c1N
InChIInChI=1S/C10H9ClN2O/c1-6(14)9(11)8-4-2-3-7(5-12)10(8)13/h2-4,9H,13H2,1H3
InChIKeyASAXPLSPTGCZTO-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
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

1-(2-amino-3-methylphenyl)-1-chloropropan-2-one
CID 130785658
3-acetyl-2-aminobenzonitrile
CID 45086189
2-(1-amino-2-oxopropyl)benzonitrile
CID 55294703
2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile
CID 130780171
2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile
CID 170837613
2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile
CID 170837661
1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one
CID 130936777
2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile
CID 131325053
1-chloro-1-(2-fluoro-3-methylphenyl)propan-2-one
CID 131010218
(2R)-2-amino-2-(2-chloro-3-cyanophenyl)acetic acid
CID 130701472
1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one
CID 166640473
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-chloro-2-oxopropyl)benzonitrile?
The IUPAC name of 2-amino-3-(1-chloro-2-oxopropyl)benzonitrile (CID 130779131) is 2-amino-3-(1-chloro-2-oxopropyl)benzonitrile.
What is the SMILES notation for 2-amino-3-(1-chloro-2-oxopropyl)benzonitrile?
The canonical SMILES for 2-amino-3-(1-chloro-2-oxopropyl)benzonitrile is CC(=O)C(Cl)c1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-(1-chloro-2-oxopropyl)benzonitrile?
The InChIKey is ASAXPLSPTGCZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O/c1-6(14)9(11)8-4-2-3-7(5-12)10(8)13/h2-4,9H,13H2,1H3.
What are the key properties of 2-amino-3-(1-chloro-2-oxopropyl)benzonitrile?
2-amino-3-(1-chloro-2-oxopropyl)benzonitrile has a molecular weight of 208.65 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-chloro-2-oxopropyl)benzonitrile is sourced from PubChem (CID 130779131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).