2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;(3-amino-4-methoxycarbonylphenyl)boronic acid

C20H19BClN3O6 — CID 162108740

IUPAC2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;(3-amino-4-methoxycarbonylphenyl)boronic acid
SMILESCOC(=O)c1ccc(B(O)O)cc1N.Nc1cc(-c2ncccc2Cl)ccc1C(=O)O
InChIInChI=1S/C12H9ClN2O2.C8H10BNO4/c13-9-2-1-5-15-11(9)7-3-4-8(12(16)17)10(14)6-7;1-14-8(11)6-3-2-5(9(12)13)4-7(6)10/h1-6H,14H2,(H,16,17);2-4,12-13H,10H2,1H3
InChIKeyZFWCVEJEDCYGGI-UHFFFAOYSA-N
MW443.65 g/mol
LogP1.42
Rot. Bonds4

About 2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;(3-amino-4-methoxycarbonylphenyl)boronic acid

2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;(3-amino-4-methoxycarbonylphenyl)boronic acid (PubChem CID 162108740) has the molecular formula C20H19BClN3O6 and a molecular weight of 443.65 g/mol. Its IUPAC name is 2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;(3-amino-4-methoxycarbonylphenyl)boronic acid.

Molecular Properties

Compound Name2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;(3-amino-4-methoxycarbonylphenyl)boronic acid
PubChem CID162108740
Molecular FormulaC20H19BClN3O6
Molecular Weight443.65 g/mol
Exact Mass443.11
IUPAC Name2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;(3-amino-4-methoxycarbonylphenyl)boronic acid
SMILESCOC(=O)c1ccc(B(O)O)cc1N.Nc1cc(-c2ncccc2Cl)ccc1C(=O)O
InChIInChI=1S/C12H9ClN2O2.C8H10BNO4/c13-9-2-1-5-15-11(9)7-3-4-8(12(16)17)10(14)6-7;1-14-8(11)6-3-2-5(9(12)13)4-7(6)10/h1-6H,14H2,(H,16,17);2-4,12-13H,10H2,1H3
InChIKeyZFWCVEJEDCYGGI-UHFFFAOYSA-N
XLogP1.42
TPSA168.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.65
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(3-chloro-2-pyridinyl)benzoic acid
CID 68944876
methyl 2-chloro-5-(3-hydroxy-2-pyridinyl)benzoate
CID 53218200
2-amino-N-(4-chlorophenyl)-4-(3-chloro-2-pyridinyl)benzamide
CID 59673398
methyl 2-amino-4-phenylbenzoate
CID 53412316
2-amino-4-(3-chloro-2-pyridinyl)-N-[4-(diethylamino)phenyl]benzamide
CID 59673340
methyl 2-(4-chlorophenyl)pyridine-3-carboxylate;propane
CID 170705123
2-(3-carboxy-4-chlorophenyl)pyridine-3-carboxylic acid
CID 53224258
methyl 2-amino-4-(5-chloro-3-pyridinyl)benzoate
CID 176898810
4-boronobenzoic acid;4-(3-chloro-2-pyridinyl)benzoic acid;2,3-dichloropyridine;palladium;tetrakis(triphenylphosphane)
CID 161119693
methyl 2-(2-methoxy-4-pyridinyl)pyridine-3-carboxylate
CID 155342393
4-(3-chloro-2-pyridinyl)-2-fluoro-N-(4-methoxyphenyl)benzamide
CID 11337240
methyl 4-amino-3-(3-chloro-2-pyridinyl)-1,2-thiazole-5-carboxylate
CID 171096034

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;(3-amino-4-methoxycarbonylphenyl)boronic acid?
The IUPAC name of 2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;(3-amino-4-methoxycarbonylphenyl)boronic acid (CID 162108740) is 2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;(3-amino-4-methoxycarbonylphenyl)boronic acid.
What is the SMILES notation for 2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;(3-amino-4-methoxycarbonylphenyl)boronic acid?
The canonical SMILES for 2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;(3-amino-4-methoxycarbonylphenyl)boronic acid is COC(=O)c1ccc(B(O)O)cc1N.Nc1cc(-c2ncccc2Cl)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;(3-amino-4-methoxycarbonylphenyl)boronic acid?
The InChIKey is ZFWCVEJEDCYGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2.C8H10BNO4/c13-9-2-1-5-15-11(9)7-3-4-8(12(16)17)10(14)6-7;1-14-8(11)6-3-2-5(9(12)13)4-7(6)10/h1-6H,14H2,(H,16,17);2-4,12-13H,10H2,1H3.
What are the key properties of 2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;(3-amino-4-methoxycarbonylphenyl)boronic acid?
2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;(3-amino-4-methoxycarbonylphenyl)boronic acid has a molecular weight of 443.65 g/mol, XLogP of 1.42, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;(3-amino-4-methoxycarbonylphenyl)boronic acid is sourced from PubChem (CID 162108740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).