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

C13H12N2O2 — CID 82556028

IUPACmethyl 3-(2-amino-4-pyridinyl)benzoate
SMILESCOC(=O)c1cccc(-c2ccnc(N)c2)c1
InChIInChI=1S/C13H12N2O2/c1-17-13(16)11-4-2-3-9(7-11)10-5-6-15-12(14)8-10/h2-8H,1H3,(H2,14,15)
InChIKeyPQQASCARBXPYPD-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.12
Rot. Bonds2

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

methyl 3-(2-amino-4-pyridinyl)benzoate (PubChem CID 82556028) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is methyl 3-(2-amino-4-pyridinyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-4-pyridinyl)benzoate
PubChem CID82556028
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Namemethyl 3-(2-amino-4-pyridinyl)benzoate
SMILESCOC(=O)c1cccc(-c2ccnc(N)c2)c1
InChIInChI=1S/C13H12N2O2/c1-17-13(16)11-4-2-3-9(7-11)10-5-6-15-12(14)8-10/h2-8H,1H3,(H2,14,15)
InChIKeyPQQASCARBXPYPD-UHFFFAOYSA-N
XLogP2.12
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-pyridin-4-ylbenzoate
CID 5152687
methyl 3-[2-(hydroxymethyl)-4-pyridinyl]benzoate
CID 69489732
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 3-(2-amino-4-pyridinyl)-5-anilinobenzoate
CID 11493454
methyl 3-(6-aminopyridazin-3-yl)benzoate
CID 86682701
methyl 4-(3-acetylphenyl)pyridine-2-carboxylate
CID 164543652
methyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate
CID 178039598
CID 70265363
CID 70265363
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
5-(3-methoxycarbonylphenyl)pyridine-2-carboxylic acid
CID 50998562
CID 159558349
CID 159558349
methyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate
CID 167646102

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-4-pyridinyl)benzoate?
The IUPAC name of methyl 3-(2-amino-4-pyridinyl)benzoate (CID 82556028) is methyl 3-(2-amino-4-pyridinyl)benzoate.
What is the SMILES notation for methyl 3-(2-amino-4-pyridinyl)benzoate?
The canonical SMILES for methyl 3-(2-amino-4-pyridinyl)benzoate is COC(=O)c1cccc(-c2ccnc(N)c2)c1.
What is the InChIKey of methyl 3-(2-amino-4-pyridinyl)benzoate?
The InChIKey is PQQASCARBXPYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-17-13(16)11-4-2-3-9(7-11)10-5-6-15-12(14)8-10/h2-8H,1H3,(H2,14,15).
What are the key properties of methyl 3-(2-amino-4-pyridinyl)benzoate?
methyl 3-(2-amino-4-pyridinyl)benzoate has a molecular weight of 228.25 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-4-pyridinyl)benzoate is sourced from PubChem (CID 82556028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).