3-chloro-5-methyl-2-nitrobenzoic acid

C8H6ClNO4 — CID 130775428

IUPAC3-chloro-5-methyl-2-nitrobenzoic acid
SMILESCc1cc(Cl)c([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C8H6ClNO4/c1-4-2-5(8(11)12)7(10(13)14)6(9)3-4/h2-3H,1H3,(H,11,12)
InChIKeyMUFQIPCMJZAZLH-UHFFFAOYSA-N
MW215.59 g/mol
LogP2.25
Rot. Bonds2

About 3-chloro-5-methyl-2-nitrobenzoic acid

3-chloro-5-methyl-2-nitrobenzoic acid (PubChem CID 130775428) has the molecular formula C8H6ClNO4 and a molecular weight of 215.59 g/mol. Its IUPAC name is 3-chloro-5-methyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-5-methyl-2-nitrobenzoic acid
PubChem CID130775428
Molecular FormulaC8H6ClNO4
Molecular Weight215.59 g/mol
Exact Mass215.00
IUPAC Name3-chloro-5-methyl-2-nitrobenzoic acid
SMILESCc1cc(Cl)c([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C8H6ClNO4/c1-4-2-5(8(11)12)7(10(13)14)6(9)3-4/h2-3H,1H3,(H,11,12)
InChIKeyMUFQIPCMJZAZLH-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

3,5-dimethyl-2-nitrobenzoic acid
CID 19863989
methyl 3-chloro-5-methyl-2-nitrobenzoate
CID 134646508
3-cyano-5-methyl-2-nitrobenzoic acid
CID 131609578
1-chloro-5-methyl-3-methylsulfanyl-2-nitrobenzene
CID 130935670
5-chloro-3-ethyl-2-nitrobenzoic acid
CID 70415463
3,4-dichloro-2-nitrobenzoic acid
CID 20516693
2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid
CID 23284725
4-chloro-2-nitrobenzene-1,3-dicarboxylic acid
CID 173206681
2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid
CID 63991598
3,5-dichloro-4-methoxycarbonyloxy-2-nitrobenzoic acid
CID 163364262
4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid
CID 90039244
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-2-nitrobenzoic acid?
The IUPAC name of 3-chloro-5-methyl-2-nitrobenzoic acid (CID 130775428) is 3-chloro-5-methyl-2-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-5-methyl-2-nitrobenzoic acid?
The canonical SMILES for 3-chloro-5-methyl-2-nitrobenzoic acid is Cc1cc(Cl)c([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 3-chloro-5-methyl-2-nitrobenzoic acid?
The InChIKey is MUFQIPCMJZAZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO4/c1-4-2-5(8(11)12)7(10(13)14)6(9)3-4/h2-3H,1H3,(H,11,12).
What are the key properties of 3-chloro-5-methyl-2-nitrobenzoic acid?
3-chloro-5-methyl-2-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-5-methyl-2-nitrobenzoic acid is sourced from PubChem (CID 130775428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).