3,4-dichloro-2-nitrobenzoic acid

C7H3Cl2NO4 — CID 20516693

IUPAC3,4-dichloro-2-nitrobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H3Cl2NO4/c8-4-2-1-3(7(11)12)6(5(4)9)10(13)14/h1-2H,(H,11,12)
InChIKeyZWJZUUYLXVXJSF-UHFFFAOYSA-N
MW236.01 g/mol
LogP2.60
Rot. Bonds2

About 3,4-dichloro-2-nitrobenzoic acid

3,4-dichloro-2-nitrobenzoic acid (PubChem CID 20516693) has the molecular formula C7H3Cl2NO4 and a molecular weight of 236.01 g/mol. Its IUPAC name is 3,4-dichloro-2-nitrobenzoic acid.

Molecular Properties

Compound Name3,4-dichloro-2-nitrobenzoic acid
PubChem CID20516693
Molecular FormulaC7H3Cl2NO4
Molecular Weight236.01 g/mol
Exact Mass234.94
IUPAC Name3,4-dichloro-2-nitrobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H3Cl2NO4/c8-4-2-1-3(7(11)12)6(5(4)9)10(13)14/h1-2H,(H,11,12)
InChIKeyZWJZUUYLXVXJSF-UHFFFAOYSA-N
XLogP2.60
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.01
LogP ≤ 52.60
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-chloro-2-nitrobenzene-1,3-dicarboxylic acid
CID 173206681
sodium 2,4-dichloro-3-nitrobenzoate
CID 66743279
1-bromo-3,4-dichloro-2-nitrobenzene
CID 118813548
CID 161054765
CID 161054765
sodium;hydride;2,3,4-trichlorobenzoic acid
CID 174433618
3,5-dichloro-4-methoxycarbonyloxy-2-nitrobenzoic acid
CID 163364262
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
2,4-difluoro-3-nitrobenzoic acid
CID 69257842
6-chloro-3-methyl-2-nitrobenzoic acid
CID 130611710
3-chloro-5-methyl-2-nitrobenzoic acid
CID 130775428
3-amino-2-chloro-4-nitrobenzoic acid
CID 10488942
2-chloro-3-fluoro-4-nitrobenzoic acid
CID 119001973

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-2-nitrobenzoic acid?
The IUPAC name of 3,4-dichloro-2-nitrobenzoic acid (CID 20516693) is 3,4-dichloro-2-nitrobenzoic acid.
What is the SMILES notation for 3,4-dichloro-2-nitrobenzoic acid?
The canonical SMILES for 3,4-dichloro-2-nitrobenzoic acid is O=C(O)c1ccc(Cl)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3,4-dichloro-2-nitrobenzoic acid?
The InChIKey is ZWJZUUYLXVXJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2NO4/c8-4-2-1-3(7(11)12)6(5(4)9)10(13)14/h1-2H,(H,11,12).
What are the key properties of 3,4-dichloro-2-nitrobenzoic acid?
3,4-dichloro-2-nitrobenzoic acid has a molecular weight of 236.01 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-2-nitrobenzoic acid is sourced from PubChem (CID 20516693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).