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

C8H6ClNO4 — CID 22107457

IUPAC3-chloro-4-methyl-5-nitrobenzoic acid
SMILESCc1c(Cl)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClNO4/c1-4-6(9)2-5(8(11)12)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)
InChIKeySTKVPMWGJYNHPT-UHFFFAOYSA-N
MW215.59 g/mol
LogP2.25
Rot. Bonds2

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

3-chloro-4-methyl-5-nitrobenzoic acid (PubChem CID 22107457) has the molecular formula C8H6ClNO4 and a molecular weight of 215.59 g/mol. Its IUPAC name is 3-chloro-4-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-4-methyl-5-nitrobenzoic acid
PubChem CID22107457
Molecular FormulaC8H6ClNO4
Molecular Weight215.59 g/mol
Exact Mass215.00
IUPAC Name3-chloro-4-methyl-5-nitrobenzoic acid
SMILESCc1c(Cl)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClNO4/c1-4-6(9)2-5(8(11)12)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)
InChIKeySTKVPMWGJYNHPT-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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Related Compounds

4-acetamido-3-chloro-5-nitrobenzoic acid
CID 154365405
3-chloro-5-nitro-4-(trifluoromethoxy)benzoic acid
CID 121234311
3-azido-4-methyl-5-nitrobenzoic acid
CID 169326362
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid
CID 62487645
4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid
CID 63539035
3-(3,4-dimethylpyrrolidin-1-yl)-4-methyl-5-nitrobenzoic acid
CID 79180870
3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid
CID 62930789
1-chloro-2-methyl-5-methylsulfanyl-3-nitrobenzene
CID 131010212
4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
CID 22137841
4-chloro-2,3-dimethyl-6-nitrophenol
CID 23238949

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-4-methyl-5-nitrobenzoic acid (CID 22107457) is 3-chloro-4-methyl-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-4-methyl-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-4-methyl-5-nitrobenzoic acid is Cc1c(Cl)cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-4-methyl-5-nitrobenzoic acid?
The InChIKey is STKVPMWGJYNHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO4/c1-4-6(9)2-5(8(11)12)3-7(4)10(13)14/h2-3H,1H3,(H,11,12).
What are the key properties of 3-chloro-4-methyl-5-nitrobenzoic acid?
3-chloro-4-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 3-chloro-4-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 22107457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).