(3-methylphenyl) 6-aminopyridine-2-carboxylate

C13H12N2O2 — CID 117212817

IUPAC(3-methylphenyl) 6-aminopyridine-2-carboxylate
SMILESCc1cccc(OC(=O)c2cccc(N)n2)c1
InChIInChI=1S/C13H12N2O2/c1-9-4-2-5-10(8-9)17-13(16)11-6-3-7-12(14)15-11/h2-8H,1H3,(H2,14,15)
InChIKeyKQHBXVMJKZIXEZ-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.19
Rot. Bonds2

About (3-methylphenyl) 6-aminopyridine-2-carboxylate

(3-methylphenyl) 6-aminopyridine-2-carboxylate (PubChem CID 117212817) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is (3-methylphenyl) 6-aminopyridine-2-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl) 6-aminopyridine-2-carboxylate
PubChem CID117212817
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name(3-methylphenyl) 6-aminopyridine-2-carboxylate
SMILESCc1cccc(OC(=O)c2cccc(N)n2)c1
InChIInChI=1S/C13H12N2O2/c1-9-4-2-5-10(8-9)17-13(16)11-6-3-7-12(14)15-11/h2-8H,1H3,(H2,14,15)
InChIKeyKQHBXVMJKZIXEZ-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(trifluoromethyl)phenyl] 6-aminopyridine-2-carboxylate
CID 117212841
(3-methylphenyl) 4-amino-1,2-oxazole-5-carboxylate
CID 117218660
(3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate
CID 117213642
6-(3-methylphenoxy)pyridin-2-amine
CID 80653068
(3-methylphenyl) 3-aminopropanoate
CID 82111471
6-amino-N-ethyl-N-(3-methylphenyl)pyridine-2-carboxamide
CID 62239482
(3-methylphenyl) 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 2028035
bis(4-acetylphenyl) pyridine-2,6-dicarboxylate
CID 4647078
(3,5-dimethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 115498721
(3-methylphenyl) 5-methylthiophene-2-carboxylate
CID 129259656
bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 142747872
bis(3-methylphenyl) pentanedioate
CID 70246036

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 6-aminopyridine-2-carboxylate?
The IUPAC name of (3-methylphenyl) 6-aminopyridine-2-carboxylate (CID 117212817) is (3-methylphenyl) 6-aminopyridine-2-carboxylate.
What is the SMILES notation for (3-methylphenyl) 6-aminopyridine-2-carboxylate?
The canonical SMILES for (3-methylphenyl) 6-aminopyridine-2-carboxylate is Cc1cccc(OC(=O)c2cccc(N)n2)c1.
What is the InChIKey of (3-methylphenyl) 6-aminopyridine-2-carboxylate?
The InChIKey is KQHBXVMJKZIXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-9-4-2-5-10(8-9)17-13(16)11-6-3-7-12(14)15-11/h2-8H,1H3,(H2,14,15).
What are the key properties of (3-methylphenyl) 6-aminopyridine-2-carboxylate?
(3-methylphenyl) 6-aminopyridine-2-carboxylate has a molecular weight of 228.25 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 6-aminopyridine-2-carboxylate is sourced from PubChem (CID 117212817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).