4-acetyl-2-chloro-3-nitrobenzonitrile

C9H5ClN2O3 — CID 171005408

IUPAC4-acetyl-2-chloro-3-nitrobenzonitrile
SMILESCC(=O)c1ccc(C#N)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H5ClN2O3/c1-5(13)7-3-2-6(4-11)8(10)9(7)12(14)15/h2-3H,1H3
InChIKeyJZXZUKVKYAKBLD-UHFFFAOYSA-N
MW224.60 g/mol
LogP2.32
Rot. Bonds2

About 4-acetyl-2-chloro-3-nitrobenzonitrile

4-acetyl-2-chloro-3-nitrobenzonitrile (PubChem CID 171005408) has the molecular formula C9H5ClN2O3 and a molecular weight of 224.60 g/mol. Its IUPAC name is 4-acetyl-2-chloro-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-acetyl-2-chloro-3-nitrobenzonitrile
PubChem CID171005408
Molecular FormulaC9H5ClN2O3
Molecular Weight224.60 g/mol
Exact Mass224.00
IUPAC Name4-acetyl-2-chloro-3-nitrobenzonitrile
SMILESCC(=O)c1ccc(C#N)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H5ClN2O3/c1-5(13)7-3-2-6(4-11)8(10)9(7)12(14)15/h2-3H,1H3
InChIKeyJZXZUKVKYAKBLD-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

2-(3-chloro-4-cyano-2-nitrophenyl)acetic acid
CID 131611729
3-acetyl-6-iodo-2-nitrobenzonitrile
CID 131305969
methyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate
CID 171029950
4-acetyl-3-chloro-2-iodobenzonitrile
CID 171009684
4-acetyl-3-chloro-2-fluorobenzonitrile
CID 171005373
6-acetyl-3-fluoro-2-nitrobenzonitrile
CID 131283565
1-(3-amino-4-chloro-2-nitrophenyl)ethanone
CID 13355782
4-cyano-2-methyl-3-nitrobenzoic acid
CID 131609575
6-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302591
5-acetyl-2-chloro-4-nitrobenzonitrile
CID 171005197
3-acetyl-5-amino-2-nitrobenzonitrile
CID 171014060
4-cyano-3-methoxy-2-nitrobenzoyl chloride
CID 171027100

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-chloro-3-nitrobenzonitrile?
The IUPAC name of 4-acetyl-2-chloro-3-nitrobenzonitrile (CID 171005408) is 4-acetyl-2-chloro-3-nitrobenzonitrile.
What is the SMILES notation for 4-acetyl-2-chloro-3-nitrobenzonitrile?
The canonical SMILES for 4-acetyl-2-chloro-3-nitrobenzonitrile is CC(=O)c1ccc(C#N)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-acetyl-2-chloro-3-nitrobenzonitrile?
The InChIKey is JZXZUKVKYAKBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O3/c1-5(13)7-3-2-6(4-11)8(10)9(7)12(14)15/h2-3H,1H3.
What are the key properties of 4-acetyl-2-chloro-3-nitrobenzonitrile?
4-acetyl-2-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 4-acetyl-2-chloro-3-nitrobenzonitrile is sourced from PubChem (CID 171005408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).