3-amino-4-(2,5-dichloroanilino)benzoic acid

C13H10Cl2N2O2 — CID 54888772

IUPAC3-amino-4-(2,5-dichloroanilino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H10Cl2N2O2/c14-8-2-3-9(15)12(6-8)17-11-4-1-7(13(18)19)5-10(11)16/h1-6,17H,16H2,(H,18,19)
InChIKeyCHPRMCGRXJWMRQ-UHFFFAOYSA-N
MW297.14 g/mol
LogP4.02
Rot. Bonds3

About 3-amino-4-(2,5-dichloroanilino)benzoic acid

3-amino-4-(2,5-dichloroanilino)benzoic acid (PubChem CID 54888772) has the molecular formula C13H10Cl2N2O2 and a molecular weight of 297.14 g/mol. Its IUPAC name is 3-amino-4-(2,5-dichloroanilino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(2,5-dichloroanilino)benzoic acid
PubChem CID54888772
Molecular FormulaC13H10Cl2N2O2
Molecular Weight297.14 g/mol
Exact Mass296.01
IUPAC Name3-amino-4-(2,5-dichloroanilino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H10Cl2N2O2/c14-8-2-3-9(15)12(6-8)17-11-4-1-7(13(18)19)5-10(11)16/h1-6,17H,16H2,(H,18,19)
InChIKeyCHPRMCGRXJWMRQ-UHFFFAOYSA-N
XLogP4.02
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(2,5-dichloroanilino)benzamide
CID 43448380
3-amino-4-(2,5-dichloroanilino)-N-methylbenzamide
CID 82989111
3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid
CID 107809752
4-amino-3-(5-chloro-2-methylanilino)benzoic acid
CID 82790344
3-amino-4-(2,4-dichloroanilino)-N-methylbenzamide
CID 82988433
3-amino-4-(4-bromo-3-chloroanilino)benzoic acid
CID 107615647
4-(2,5-dichloroanilino)-3,5-difluorobenzoic acid
CID 63528498
3-amino-4-(4-chloro-2-methoxy-5-methylanilino)benzoic acid
CID 60989481
4-chloro-1-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 29067093
4-chloro-3-(2-hydroxyanilino)benzoic acid
CID 82537358
2-(2,5-dichloroanilino)-5-methylbenzoic acid
CID 63528661
3-amino-4-(4-fluoro-2-methylanilino)benzoic acid
CID 54888083

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,5-dichloroanilino)benzoic acid?
The IUPAC name of 3-amino-4-(2,5-dichloroanilino)benzoic acid (CID 54888772) is 3-amino-4-(2,5-dichloroanilino)benzoic acid.
What is the SMILES notation for 3-amino-4-(2,5-dichloroanilino)benzoic acid?
The canonical SMILES for 3-amino-4-(2,5-dichloroanilino)benzoic acid is Nc1cc(C(=O)O)ccc1Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-amino-4-(2,5-dichloroanilino)benzoic acid?
The InChIKey is CHPRMCGRXJWMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O2/c14-8-2-3-9(15)12(6-8)17-11-4-1-7(13(18)19)5-10(11)16/h1-6,17H,16H2,(H,18,19).
What are the key properties of 3-amino-4-(2,5-dichloroanilino)benzoic acid?
3-amino-4-(2,5-dichloroanilino)benzoic acid has a molecular weight of 297.14 g/mol, XLogP of 4.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,5-dichloroanilino)benzoic acid is sourced from PubChem (CID 54888772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).