3-amino-2-chloro-4-nitrobenzoic acid

C7H5ClN2O4 — CID 10488942

IUPAC3-amino-2-chloro-4-nitrobenzoic acid
SMILESNc1c([N+](=O)[O-])ccc(C(=O)O)c1Cl
InChIInChI=1S/C7H5ClN2O4/c8-5-3(7(11)12)1-2-4(6(5)9)10(13)14/h1-2H,9H2,(H,11,12)
InChIKeyUCWGWFMDXSQDBC-UHFFFAOYSA-N
MW216.58 g/mol
LogP1.53
Rot. Bonds2

About 3-amino-2-chloro-4-nitrobenzoic acid

3-amino-2-chloro-4-nitrobenzoic acid (PubChem CID 10488942) has the molecular formula C7H5ClN2O4 and a molecular weight of 216.58 g/mol. Its IUPAC name is 3-amino-2-chloro-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-amino-2-chloro-4-nitrobenzoic acid
PubChem CID10488942
Molecular FormulaC7H5ClN2O4
Molecular Weight216.58 g/mol
Exact Mass215.99
IUPAC Name3-amino-2-chloro-4-nitrobenzoic acid
SMILESNc1c([N+](=O)[O-])ccc(C(=O)O)c1Cl
InChIInChI=1S/C7H5ClN2O4/c8-5-3(7(11)12)1-2-4(6(5)9)10(13)14/h1-2H,9H2,(H,11,12)
InChIKeyUCWGWFMDXSQDBC-UHFFFAOYSA-N
XLogP1.53
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.58
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-fluoro-4-nitrobenzoic acid
CID 119001973
3,4-diamino-2-chlorobenzoic acid
CID 154372958
3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid
CID 142641770
3,4-dichloro-2-nitrobenzoic acid
CID 20516693
2-chloro-3-[2-(diethylamino)ethyl]-4-nitrobenzoic acid
CID 67908018
1-(3-amino-2-iodo-4-nitrophenyl)ethanone
CID 171027277
4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid
CID 63082703
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
2-amino-3-hydroxy-6-nitrobenzoic acid
CID 138958646
2-fluoro-3,4-dinitrobenzoic acid
CID 22925593
3-amino-4-fluoro-2-nitrobenzoic acid
CID 122687122
sodium 6-carboxy-2,3-dinitrophenolate
CID 131712682

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-chloro-4-nitrobenzoic acid?
The IUPAC name of 3-amino-2-chloro-4-nitrobenzoic acid (CID 10488942) is 3-amino-2-chloro-4-nitrobenzoic acid.
What is the SMILES notation for 3-amino-2-chloro-4-nitrobenzoic acid?
The canonical SMILES for 3-amino-2-chloro-4-nitrobenzoic acid is Nc1c([N+](=O)[O-])ccc(C(=O)O)c1Cl.
What is the InChIKey of 3-amino-2-chloro-4-nitrobenzoic acid?
The InChIKey is UCWGWFMDXSQDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O4/c8-5-3(7(11)12)1-2-4(6(5)9)10(13)14/h1-2H,9H2,(H,11,12).
What are the key properties of 3-amino-2-chloro-4-nitrobenzoic acid?
3-amino-2-chloro-4-nitrobenzoic acid has a molecular weight of 216.58 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-chloro-4-nitrobenzoic acid is sourced from PubChem (CID 10488942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).