3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid

C13H8Cl2N2O4 — CID 107189886

IUPAC3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Nc1ccc(Cl)cc1
InChIInChI=1S/C13H8Cl2N2O4/c14-7-1-3-8(4-2-7)16-12-10(13(18)19)5-9(17(20)21)6-11(12)15/h1-6,16H,(H,18,19)
InChIKeyCJOLXAAEDHBRAI-UHFFFAOYSA-N
MW327.12 g/mol
LogP4.34
Rot. Bonds4

About 3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid

3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid (PubChem CID 107189886) has the molecular formula C13H8Cl2N2O4 and a molecular weight of 327.12 g/mol. Its IUPAC name is 3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid
PubChem CID107189886
Molecular FormulaC13H8Cl2N2O4
Molecular Weight327.12 g/mol
Exact Mass325.99
IUPAC Name3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Nc1ccc(Cl)cc1
InChIInChI=1S/C13H8Cl2N2O4/c14-7-1-3-8(4-2-7)16-12-10(13(18)19)5-9(17(20)21)6-11(12)15/h1-6,16H,(H,18,19)
InChIKeyCJOLXAAEDHBRAI-UHFFFAOYSA-N
XLogP4.34
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.12
LogP ≤ 54.34
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'}

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Related Compounds

2,6-dichloro-N-(3-chloro-4-fluorophenyl)-4-nitroaniline
CID 106891417
3-chloro-2-(3-methylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107190010
8-chloro-4-(3-chloro-4-fluoroanilino)-6-nitroquinoline-3-carboxylic acid
CID 39234429
3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid
CID 107190606
2-amino-3-chloro-N-(4-chlorophenyl)-5-nitrobenzamide
CID 107199933
2-(4-ethylanilino)-3,5-dinitrobenzoic acid
CID 132591570
3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid
CID 2834850
3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
CID 107190891
3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid
CID 107191107
3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid
CID 107191376
3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid
CID 107190519
3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 107190064

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid (CID 107189886) is 3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Nc1ccc(Cl)cc1.
What is the InChIKey of 3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid?
The InChIKey is CJOLXAAEDHBRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O4/c14-7-1-3-8(4-2-7)16-12-10(13(18)19)5-9(17(20)21)6-11(12)15/h1-6,16H,(H,18,19).
What are the key properties of 3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid?
3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid has a molecular weight of 327.12 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid is sourced from PubChem (CID 107189886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).