6-chloro-3-methyl-2-nitrobenzoic acid

C8H6ClNO4 — CID 130611710

IUPAC6-chloro-3-methyl-2-nitrobenzoic acid
SMILESCc1ccc(Cl)c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C8H6ClNO4/c1-4-2-3-5(9)6(8(11)12)7(4)10(13)14/h2-3H,1H3,(H,11,12)
InChIKeyJLGQDJVNHWLGBR-UHFFFAOYSA-N
MW215.59 g/mol
LogP2.25
Rot. Bonds2

About 6-chloro-3-methyl-2-nitrobenzoic acid

6-chloro-3-methyl-2-nitrobenzoic acid (PubChem CID 130611710) has the molecular formula C8H6ClNO4 and a molecular weight of 215.59 g/mol. Its IUPAC name is 6-chloro-3-methyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name6-chloro-3-methyl-2-nitrobenzoic acid
PubChem CID130611710
Molecular FormulaC8H6ClNO4
Molecular Weight215.59 g/mol
Exact Mass215.00
IUPAC Name6-chloro-3-methyl-2-nitrobenzoic acid
SMILESCc1ccc(Cl)c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C8H6ClNO4/c1-4-2-3-5(9)6(8(11)12)7(4)10(13)14/h2-3H,1H3,(H,11,12)
InChIKeyJLGQDJVNHWLGBR-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

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2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid
CID 131618549
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
6-bromo-3-methyl-2-nitrobenzoyl chloride
CID 130787895
1-chloro-2-(difluoromethoxy)-4-methyl-3-nitrobenzene
CID 118811182
3,4-dichloro-2-nitrobenzoic acid
CID 20516693
1-(6-iodo-3-methyl-2-nitrophenyl)ethanone
CID 171016530
2,6-dichloro-4-methyl-5-nitropyridine-3-carboxylic acid
CID 71414970
2-chloro-6-nitrobenzoic acid
CID 170923318
2-(4-chloro-2-methyl-3-nitrophenyl)acetic acid
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6-chloro-2-(difluoromethyl)-3-methylbenzoic acid
CID 155821945

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methyl-2-nitrobenzoic acid?
The IUPAC name of 6-chloro-3-methyl-2-nitrobenzoic acid (CID 130611710) is 6-chloro-3-methyl-2-nitrobenzoic acid.
What is the SMILES notation for 6-chloro-3-methyl-2-nitrobenzoic acid?
The canonical SMILES for 6-chloro-3-methyl-2-nitrobenzoic acid is Cc1ccc(Cl)c(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-3-methyl-2-nitrobenzoic acid?
The InChIKey is JLGQDJVNHWLGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO4/c1-4-2-3-5(9)6(8(11)12)7(4)10(13)14/h2-3H,1H3,(H,11,12).
What are the key properties of 6-chloro-3-methyl-2-nitrobenzoic acid?
6-chloro-3-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 6-chloro-3-methyl-2-nitrobenzoic acid is sourced from PubChem (CID 130611710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).