4-nitrobenzoyl chloride

C7H4ClNO3 — CID 8502

IUPAC4-nitrobenzoyl chloride
SMILESO=C(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
InChIKeySKDHHIUENRGTHK-UHFFFAOYSA-N
MW185.57 g/mol
LogP1.97
Rot. Bonds2

About 4-nitrobenzoyl chloride

4-nitrobenzoyl chloride (PubChem CID 8502) has the molecular formula C7H4ClNO3 and a molecular weight of 185.57 g/mol. Its IUPAC name is 4-nitrobenzoyl chloride.

Molecular Properties

Compound Name4-nitrobenzoyl chloride
PubChem CID8502
Molecular FormulaC7H4ClNO3
Molecular Weight185.57 g/mol
Exact Mass184.99
IUPAC Name4-nitrobenzoyl chloride
SMILESO=C(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
InChIKeySKDHHIUENRGTHK-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitrobenzoyl chloride?
The IUPAC name of 4-nitrobenzoyl chloride (CID 8502) is 4-nitrobenzoyl chloride.
What is the SMILES notation for 4-nitrobenzoyl chloride?
The canonical SMILES for 4-nitrobenzoyl chloride is O=C(Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitrobenzoyl chloride?
The InChIKey is SKDHHIUENRGTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H.
What are the key properties of 4-nitrobenzoyl chloride?
4-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 4-nitrobenzoyl chloride is sourced from PubChem (CID 8502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).