4-chloro-3-methyl-5-nitrobenzoic acid

C8H6ClNO4 — CID 70403428

IUPAC4-chloro-3-methyl-5-nitrobenzoic acid
SMILESCc1cc(C(=O)O)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H6ClNO4/c1-4-2-5(8(11)12)3-6(7(4)9)10(13)14/h2-3H,1H3,(H,11,12)
InChIKeyJFWTVQOCEMERAY-UHFFFAOYSA-N
MW215.59 g/mol
LogP2.25
Rot. Bonds2

About 4-chloro-3-methyl-5-nitrobenzoic acid

4-chloro-3-methyl-5-nitrobenzoic acid (PubChem CID 70403428) has the molecular formula C8H6ClNO4 and a molecular weight of 215.59 g/mol. Its IUPAC name is 4-chloro-3-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-chloro-3-methyl-5-nitrobenzoic acid
PubChem CID70403428
Molecular FormulaC8H6ClNO4
Molecular Weight215.59 g/mol
Exact Mass215.00
IUPAC Name4-chloro-3-methyl-5-nitrobenzoic acid
SMILESCc1cc(C(=O)O)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H6ClNO4/c1-4-2-5(8(11)12)3-6(7(4)9)10(13)14/h2-3H,1H3,(H,11,12)
InChIKeyJFWTVQOCEMERAY-UHFFFAOYSA-N
XLogP2.25
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.59
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-5-nitrobenzoic acid?
The IUPAC name of 4-chloro-3-methyl-5-nitrobenzoic acid (CID 70403428) is 4-chloro-3-methyl-5-nitrobenzoic acid.
What is the SMILES notation for 4-chloro-3-methyl-5-nitrobenzoic acid?
The canonical SMILES for 4-chloro-3-methyl-5-nitrobenzoic acid is Cc1cc(C(=O)O)cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 4-chloro-3-methyl-5-nitrobenzoic acid?
The InChIKey is JFWTVQOCEMERAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO4/c1-4-2-5(8(11)12)3-6(7(4)9)10(13)14/h2-3H,1H3,(H,11,12).
What are the key properties of 4-chloro-3-methyl-5-nitrobenzoic acid?
4-chloro-3-methyl-5-nitrobenzoic acid has a molecular weight of 215.59 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 70403428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).