2-nitrobenzoyl chloride

C7H4ClNO3 — CID 11875

IUPAC2-nitrobenzoyl chloride
SMILESO=C(Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H4ClNO3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H
InChIKeyBWWHTIHDQBHTHP-UHFFFAOYSA-N
MW185.57 g/mol
LogP1.97
Rot. Bonds2

About 2-nitrobenzoyl chloride

2-nitrobenzoyl chloride (PubChem CID 11875) has the molecular formula C7H4ClNO3 and a molecular weight of 185.57 g/mol. Its IUPAC name is 2-nitrobenzoyl chloride.

Molecular Properties

Compound Name2-nitrobenzoyl chloride
PubChem CID11875
Molecular FormulaC7H4ClNO3
Molecular Weight185.57 g/mol
Exact Mass184.99
IUPAC Name2-nitrobenzoyl chloride
SMILESO=C(Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H4ClNO3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H
InChIKeyBWWHTIHDQBHTHP-UHFFFAOYSA-N
XLogP1.97
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.57
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-nitrobenzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-nitrobenzoyl chloride?
The IUPAC name of 2-nitrobenzoyl chloride (CID 11875) is 2-nitrobenzoyl chloride.
What is the SMILES notation for 2-nitrobenzoyl chloride?
The canonical SMILES for 2-nitrobenzoyl chloride is O=C(Cl)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitrobenzoyl chloride?
The InChIKey is BWWHTIHDQBHTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H.
What are the key properties of 2-nitrobenzoyl chloride?
2-nitrobenzoyl chloride has a molecular weight of 185.57 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrobenzoyl chloride is sourced from PubChem (CID 11875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).