2-acetyl-5-amino-3-chlorobenzonitrile

C9H7ClN2O — CID 171018416

IUPAC2-acetyl-5-amino-3-chlorobenzonitrile
SMILESCC(=O)c1c(Cl)cc(N)cc1C#N
InChIInChI=1S/C9H7ClN2O/c1-5(13)9-6(4-11)2-7(12)3-8(9)10/h2-3H,12H2,1H3
InChIKeyKBFKDNZZSMYELC-UHFFFAOYSA-N
MW194.62 g/mol
LogP2.00
Rot. Bonds1

About 2-acetyl-5-amino-3-chlorobenzonitrile

2-acetyl-5-amino-3-chlorobenzonitrile (PubChem CID 171018416) has the molecular formula C9H7ClN2O and a molecular weight of 194.62 g/mol. Its IUPAC name is 2-acetyl-5-amino-3-chlorobenzonitrile.

Molecular Properties

Compound Name2-acetyl-5-amino-3-chlorobenzonitrile
PubChem CID171018416
Molecular FormulaC9H7ClN2O
Molecular Weight194.62 g/mol
Exact Mass194.02
IUPAC Name2-acetyl-5-amino-3-chlorobenzonitrile
SMILESCC(=O)c1c(Cl)cc(N)cc1C#N
InChIInChI=1S/C9H7ClN2O/c1-5(13)9-6(4-11)2-7(12)3-8(9)10/h2-3H,12H2,1H3
InChIKeyKBFKDNZZSMYELC-UHFFFAOYSA-N
XLogP2.00
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.62
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-5-amino-3-iodobenzonitrile
CID 171025353
2-acetyl-3-chloro-5-ethoxybenzonitrile
CID 171001379
1-(4-amino-2-chloro-6-nitrophenyl)ethanone
CID 131333468
3-acetyl-5-amino-2-iodobenzonitrile
CID 171025472
5-amino-3-chloro-2-methoxybenzonitrile
CID 131296171
2-acetyl-3-amino-5-(difluoromethyl)benzonitrile
CID 170995869
5-acetyl-2-chloro-4-methylbenzonitrile
CID 55255005
2-acetyl-5-chloro-3-nitrobenzonitrile
CID 171005096
5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile
CID 171013248
3-acetyl-5-amino-2-nitrobenzonitrile
CID 171014060
2-acetyl-5-chloro-3-(difluoromethyl)benzonitrile
CID 171001011
1-[4-amino-2-chloro-6-(difluoromethoxy)phenyl]ethanone
CID 131333497

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-amino-3-chlorobenzonitrile?
The IUPAC name of 2-acetyl-5-amino-3-chlorobenzonitrile (CID 171018416) is 2-acetyl-5-amino-3-chlorobenzonitrile.
What is the SMILES notation for 2-acetyl-5-amino-3-chlorobenzonitrile?
The canonical SMILES for 2-acetyl-5-amino-3-chlorobenzonitrile is CC(=O)c1c(Cl)cc(N)cc1C#N.
What is the InChIKey of 2-acetyl-5-amino-3-chlorobenzonitrile?
The InChIKey is KBFKDNZZSMYELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O/c1-5(13)9-6(4-11)2-7(12)3-8(9)10/h2-3H,12H2,1H3.
What are the key properties of 2-acetyl-5-amino-3-chlorobenzonitrile?
2-acetyl-5-amino-3-chlorobenzonitrile has a molecular weight of 194.62 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-amino-3-chlorobenzonitrile is sourced from PubChem (CID 171018416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).