methyl 2-amino-4-(5-chloro-3-pyridinyl)benzoate

C13H11ClN2O2 — CID 176898810

IUPACmethyl 2-amino-4-(5-chloro-3-pyridinyl)benzoate
SMILESCOC(=O)c1ccc(-c2cncc(Cl)c2)cc1N
InChIInChI=1S/C13H11ClN2O2/c1-18-13(17)11-3-2-8(5-12(11)15)9-4-10(14)7-16-6-9/h2-7H,15H2,1H3
InChIKeyAMIFZQPHWYHKFB-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.77
Rot. Bonds2

About methyl 2-amino-4-(5-chloro-3-pyridinyl)benzoate

methyl 2-amino-4-(5-chloro-3-pyridinyl)benzoate (PubChem CID 176898810) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is methyl 2-amino-4-(5-chloro-3-pyridinyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(5-chloro-3-pyridinyl)benzoate
PubChem CID176898810
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Namemethyl 2-amino-4-(5-chloro-3-pyridinyl)benzoate
SMILESCOC(=O)c1ccc(-c2cncc(Cl)c2)cc1N
InChIInChI=1S/C13H11ClN2O2/c1-18-13(17)11-3-2-8(5-12(11)15)9-4-10(14)7-16-6-9/h2-7H,15H2,1H3
InChIKeyAMIFZQPHWYHKFB-UHFFFAOYSA-N
XLogP2.77
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-phenylbenzoate
CID 53412316
methyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate
CID 67223256
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 2-fluoro-4-(5-methoxy-3-pyridinyl)benzoate
CID 70699864
methyl 2-(5-chloro-3-pyridinyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 122476562
5-(3-fluoro-4-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53224143
methyl 5-amino-3-chloroquinoline-6-carboxylate
CID 135277922
methyl 2-amino-4-tert-butylbenzoate
CID 45089764
methyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate
CID 82572853
methyl 5-(3,4-difluorophenyl)pyridine-3-carboxylate
CID 71304429
sodium;methyl 2-amino-4-iodobenzoate;hydroxide
CID 172735794
methyl 2-amino-4-(hydroxymethyl)benzoate
CID 602338

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(5-chloro-3-pyridinyl)benzoate?
The IUPAC name of methyl 2-amino-4-(5-chloro-3-pyridinyl)benzoate (CID 176898810) is methyl 2-amino-4-(5-chloro-3-pyridinyl)benzoate.
What is the SMILES notation for methyl 2-amino-4-(5-chloro-3-pyridinyl)benzoate?
The canonical SMILES for methyl 2-amino-4-(5-chloro-3-pyridinyl)benzoate is COC(=O)c1ccc(-c2cncc(Cl)c2)cc1N.
What is the InChIKey of methyl 2-amino-4-(5-chloro-3-pyridinyl)benzoate?
The InChIKey is AMIFZQPHWYHKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-18-13(17)11-3-2-8(5-12(11)15)9-4-10(14)7-16-6-9/h2-7H,15H2,1H3.
What are the key properties of methyl 2-amino-4-(5-chloro-3-pyridinyl)benzoate?
methyl 2-amino-4-(5-chloro-3-pyridinyl)benzoate has a molecular weight of 262.70 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(5-chloro-3-pyridinyl)benzoate is sourced from PubChem (CID 176898810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).