2-acetyl-5-chloro-3-nitrobenzonitrile

C9H5ClN2O3 — CID 171005096

IUPAC2-acetyl-5-chloro-3-nitrobenzonitrile
SMILESCC(=O)c1c(C#N)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5ClN2O3/c1-5(13)9-6(4-11)2-7(10)3-8(9)12(14)15/h2-3H,1H3
InChIKeyPFRHYLOFJRUBGY-UHFFFAOYSA-N
MW224.60 g/mol
LogP2.32
Rot. Bonds2

About 2-acetyl-5-chloro-3-nitrobenzonitrile

2-acetyl-5-chloro-3-nitrobenzonitrile (PubChem CID 171005096) has the molecular formula C9H5ClN2O3 and a molecular weight of 224.60 g/mol. Its IUPAC name is 2-acetyl-5-chloro-3-nitrobenzonitrile.

Molecular Properties

Compound Name2-acetyl-5-chloro-3-nitrobenzonitrile
PubChem CID171005096
Molecular FormulaC9H5ClN2O3
Molecular Weight224.60 g/mol
Exact Mass224.00
IUPAC Name2-acetyl-5-chloro-3-nitrobenzonitrile
SMILESCC(=O)c1c(C#N)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5ClN2O3/c1-5(13)9-6(4-11)2-7(10)3-8(9)12(14)15/h2-3H,1H3
InChIKeyPFRHYLOFJRUBGY-UHFFFAOYSA-N
XLogP2.32
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.60
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone
CID 171009212
2-acetyl-5-chloro-3-nitrobenzaldehyde
CID 171004621
2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid
CID 118828134
2-acetyl-5-chloro-3-(difluoromethyl)benzonitrile
CID 171001011
5-acetyl-2-chloro-4-nitrobenzonitrile
CID 171005197
1-(2,5-dichloro-3-nitrophenyl)ethanone
CID 10036984
2-acetyl-3-bromo-5-nitrobenzonitrile
CID 171009535
3-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131302602
1-(4-amino-2-chloro-6-nitrophenyl)ethanone
CID 131333468
5-acetyl-4-hydroxy-2-nitrobenzonitrile
CID 171024033
5-acetyl-2-amino-3-nitrobenzonitrile
CID 171013852
4-bromo-2-cyano-6-nitrobenzoic acid
CID 118821970

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-chloro-3-nitrobenzonitrile?
The IUPAC name of 2-acetyl-5-chloro-3-nitrobenzonitrile (CID 171005096) is 2-acetyl-5-chloro-3-nitrobenzonitrile.
What is the SMILES notation for 2-acetyl-5-chloro-3-nitrobenzonitrile?
The canonical SMILES for 2-acetyl-5-chloro-3-nitrobenzonitrile is CC(=O)c1c(C#N)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-acetyl-5-chloro-3-nitrobenzonitrile?
The InChIKey is PFRHYLOFJRUBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O3/c1-5(13)9-6(4-11)2-7(10)3-8(9)12(14)15/h2-3H,1H3.
What are the key properties of 2-acetyl-5-chloro-3-nitrobenzonitrile?
2-acetyl-5-chloro-3-nitrobenzonitrile has a molecular weight of 224.60 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-chloro-3-nitrobenzonitrile is sourced from PubChem (CID 171005096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).