4-chloro-2-nitrobenzene-1,3-dicarboxylic acid

C8H4ClNO6 — CID 173206681

IUPAC4-chloro-2-nitrobenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(Cl)c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C8H4ClNO6/c9-4-2-1-3(7(11)12)6(10(15)16)5(4)8(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKeyKFLNDLOKSXBVAZ-UHFFFAOYSA-N
MW245.57 g/mol
LogP1.64
Rot. Bonds3

About 4-chloro-2-nitrobenzene-1,3-dicarboxylic acid

4-chloro-2-nitrobenzene-1,3-dicarboxylic acid (PubChem CID 173206681) has the molecular formula C8H4ClNO6 and a molecular weight of 245.57 g/mol. Its IUPAC name is 4-chloro-2-nitrobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-chloro-2-nitrobenzene-1,3-dicarboxylic acid
PubChem CID173206681
Molecular FormulaC8H4ClNO6
Molecular Weight245.57 g/mol
Exact Mass244.97
IUPAC Name4-chloro-2-nitrobenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(Cl)c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C8H4ClNO6/c9-4-2-1-3(7(11)12)6(10(15)16)5(4)8(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKeyKFLNDLOKSXBVAZ-UHFFFAOYSA-N
XLogP1.64
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.57
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-2-nitrobenzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dichloro-2-nitrobenzoic acid
CID 20516693
6-chloro-3-methyl-2-nitrobenzoic acid
CID 130611710
CID 161054765
CID 161054765
2-chloro-6-nitrobenzoic acid
CID 170923318
4-methoxy-3-nitrophthalic acid
CID 22663212
3-chloro-2-fluoro-6-nitrobenzoic acid
CID 130848879
sodium 2,4-dichloro-3-nitrobenzoate
CID 66743279
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
2,4-difluoro-3-nitrobenzoic acid
CID 69257842
3-chloro-5-methyl-2-nitrobenzoic acid
CID 130775428
2,3-dinitrobenzene-1,4-dicarbonyl chloride
CID 71323152
1-(3-amino-4-chloro-2-nitrophenyl)ethanone
CID 13355782

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitrobenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-chloro-2-nitrobenzene-1,3-dicarboxylic acid (CID 173206681) is 4-chloro-2-nitrobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-chloro-2-nitrobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-chloro-2-nitrobenzene-1,3-dicarboxylic acid is O=C(O)c1ccc(Cl)c(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-nitrobenzene-1,3-dicarboxylic acid?
The InChIKey is KFLNDLOKSXBVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO6/c9-4-2-1-3(7(11)12)6(10(15)16)5(4)8(13)14/h1-2H,(H,11,12)(H,13,14).
What are the key properties of 4-chloro-2-nitrobenzene-1,3-dicarboxylic acid?
4-chloro-2-nitrobenzene-1,3-dicarboxylic acid has a molecular weight of 245.57 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitrobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 173206681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).