3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid

C18H15Cl2N3O2 — CID 158959245

IUPAC3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid
SMILESNc1cccc(Cl)c1.O=C(O)c1cccnc1Nc1cccc(Cl)c1
InChIInChI=1S/C12H9ClN2O2.C6H6ClN/c13-8-3-1-4-9(7-8)15-11-10(12(16)17)5-2-6-14-11;7-5-2-1-3-6(8)4-5/h1-7H,(H,14,15)(H,16,17);1-4H,8H2
InChIKeyJMKGPIHVYUSVCW-UHFFFAOYSA-N
MW376.24 g/mol
LogP5.10
Rot. Bonds3

About 3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid

3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid (PubChem CID 158959245) has the molecular formula C18H15Cl2N3O2 and a molecular weight of 376.24 g/mol. Its IUPAC name is 3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid
PubChem CID158959245
Molecular FormulaC18H15Cl2N3O2
Molecular Weight376.24 g/mol
Exact Mass375.05
IUPAC Name3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid
SMILESNc1cccc(Cl)c1.O=C(O)c1cccnc1Nc1cccc(Cl)c1
InChIInChI=1S/C12H9ClN2O2.C6H6ClN/c13-8-3-1-4-9(7-8)15-11-10(12(16)17)5-2-6-14-11;7-5-2-1-3-6(8)4-5/h1-7H,(H,14,15)(H,16,17);1-4H,8H2
InChIKeyJMKGPIHVYUSVCW-UHFFFAOYSA-N
XLogP5.10
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.24
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloroanilino)pyrimidine-5-carboxylic acid
CID 28906082
N-(4-bromophenyl)-2-(3-chloroanilino)pyridine-3-carboxamide
CID 23632629
3-[(3-carbamoyl-2-pyridinyl)amino]benzoic acid
CID 43358933
N-(3-chlorophenyl)-2-(4-fluoroanilino)pyridine-3-carboxamide
CID 23632835
2-(4-fluoro-3-methylanilino)pyridine-3-carboxylic acid
CID 62812366
2-(3-naphthalen-2-ylanilino)pyridine-3-carboxylic acid
CID 70027003
2-amino-N-(3-chlorophenyl)pyridine-3-carboxamide
CID 62155044
3-amino-6-(3-chloroanilino)pyridazine-4-carboxylic acid
CID 117103127
2-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid
CID 11716131
2-[1-(3-chlorophenyl)ethylamino]pyridine-3-carboxylic acid
CID 60655016
2-(4-bromo-3,5-dimethylanilino)pyridine-3-carboxylic acid
CID 107575443
4-[(3-carbamoyl-2-pyridinyl)amino]-2-methoxybenzoic acid
CID 107208966

Frequently Asked Questions

What is the IUPAC name of 3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid?
The IUPAC name of 3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid (CID 158959245) is 3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid.
What is the SMILES notation for 3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid?
The canonical SMILES for 3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid is Nc1cccc(Cl)c1.O=C(O)c1cccnc1Nc1cccc(Cl)c1.
What is the InChIKey of 3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid?
The InChIKey is JMKGPIHVYUSVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2.C6H6ClN/c13-8-3-1-4-9(7-8)15-11-10(12(16)17)5-2-6-14-11;7-5-2-1-3-6(8)4-5/h1-7H,(H,14,15)(H,16,17);1-4H,8H2.
What are the key properties of 3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid?
3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid has a molecular weight of 376.24 g/mol, XLogP of 5.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid is sourced from PubChem (CID 158959245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).