2,3-dichloro-4-methyl-6-nitrobenzoic acid

C8H5Cl2NO4 — CID 87869855

IUPAC2,3-dichloro-4-methyl-6-nitrobenzoic acid
SMILESCc1cc([N+](=O)[O-])c(C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C8H5Cl2NO4/c1-3-2-4(11(14)15)5(8(12)13)7(10)6(3)9/h2H,1H3,(H,12,13)
InChIKeyORTATBJGQPMALX-UHFFFAOYSA-N
MW250.04 g/mol
LogP2.91
Rot. Bonds2

About 2,3-dichloro-4-methyl-6-nitrobenzoic acid

2,3-dichloro-4-methyl-6-nitrobenzoic acid (PubChem CID 87869855) has the molecular formula C8H5Cl2NO4 and a molecular weight of 250.04 g/mol. Its IUPAC name is 2,3-dichloro-4-methyl-6-nitrobenzoic acid.

Molecular Properties

Compound Name2,3-dichloro-4-methyl-6-nitrobenzoic acid
PubChem CID87869855
Molecular FormulaC8H5Cl2NO4
Molecular Weight250.04 g/mol
Exact Mass248.96
IUPAC Name2,3-dichloro-4-methyl-6-nitrobenzoic acid
SMILESCc1cc([N+](=O)[O-])c(C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C8H5Cl2NO4/c1-3-2-4(11(14)15)5(8(12)13)7(10)6(3)9/h2H,1H3,(H,12,13)
InChIKeyORTATBJGQPMALX-UHFFFAOYSA-N
XLogP2.91
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.04
LogP ≤ 52.91
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

2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
2,6-dihydroxy-3-methyl-5-nitrobenzoic acid
CID 139932552
2-methyl-4,6-dinitrobenzoic acid
CID 53400679
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
2-chloro-6-(difluoromethyl)-4-nitropyridine-3-carboxylic acid
CID 119021392
2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid
CID 175357757
2,4,6-trinitrobenzoic acid
CID 8518
4-chloro-3-methyl-5-nitrophenol
CID 118799935
4-chloro-1,2,3-trimethyl-5-nitrobenzene
CID 162041077
azane;2,4,6-trinitrobenzoic acid
CID 173315139
2-chloro-3,4-dimethyl-6-nitrophenol
CID 10821959
N-(2-bromo-3-chloro-4-methyl-6-nitrophenyl)acetamide
CID 75124042

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-methyl-6-nitrobenzoic acid?
The IUPAC name of 2,3-dichloro-4-methyl-6-nitrobenzoic acid (CID 87869855) is 2,3-dichloro-4-methyl-6-nitrobenzoic acid.
What is the SMILES notation for 2,3-dichloro-4-methyl-6-nitrobenzoic acid?
The canonical SMILES for 2,3-dichloro-4-methyl-6-nitrobenzoic acid is Cc1cc([N+](=O)[O-])c(C(=O)O)c(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-4-methyl-6-nitrobenzoic acid?
The InChIKey is ORTATBJGQPMALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO4/c1-3-2-4(11(14)15)5(8(12)13)7(10)6(3)9/h2H,1H3,(H,12,13).
What are the key properties of 2,3-dichloro-4-methyl-6-nitrobenzoic acid?
2,3-dichloro-4-methyl-6-nitrobenzoic acid has a molecular weight of 250.04 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-methyl-6-nitrobenzoic acid is sourced from PubChem (CID 87869855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).