3-methyl-4-nitrobenzoyl chloride

C8H6ClNO3 — CID 3015795

IUPAC3-methyl-4-nitrobenzoyl chloride
SMILESCc1cc(C(=O)Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClNO3/c1-5-4-6(8(9)11)2-3-7(5)10(12)13/h2-4H,1H3
InChIKeyDUEGOHNPUBPUIV-UHFFFAOYSA-N
MW199.59 g/mol
LogP2.28
Rot. Bonds2

About 3-methyl-4-nitrobenzoyl chloride

3-methyl-4-nitrobenzoyl chloride (PubChem CID 3015795) has the molecular formula C8H6ClNO3 and a molecular weight of 199.59 g/mol. Its IUPAC name is 3-methyl-4-nitrobenzoyl chloride.

Molecular Properties

Compound Name3-methyl-4-nitrobenzoyl chloride
PubChem CID3015795
Molecular FormulaC8H6ClNO3
Molecular Weight199.59 g/mol
Exact Mass199.00
IUPAC Name3-methyl-4-nitrobenzoyl chloride
SMILESCc1cc(C(=O)Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClNO3/c1-5-4-6(8(9)11)2-3-7(5)10(12)13/h2-4H,1H3
InChIKeyDUEGOHNPUBPUIV-UHFFFAOYSA-N
XLogP2.28
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.59
LogP ≤ 52.28
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 3-methyl-4-nitrobenzoyl chloride?
The IUPAC name of 3-methyl-4-nitrobenzoyl chloride (CID 3015795) is 3-methyl-4-nitrobenzoyl chloride.
What is the SMILES notation for 3-methyl-4-nitrobenzoyl chloride?
The canonical SMILES for 3-methyl-4-nitrobenzoyl chloride is Cc1cc(C(=O)Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitrobenzoyl chloride?
The InChIKey is DUEGOHNPUBPUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3/c1-5-4-6(8(9)11)2-3-7(5)10(12)13/h2-4H,1H3.
What are the key properties of 3-methyl-4-nitrobenzoyl chloride?
3-methyl-4-nitrobenzoyl chloride has a molecular weight of 199.59 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitrobenzoyl chloride is sourced from PubChem (CID 3015795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).