methyl 6-amino-3-(benzotriazol-1-yl)-2-chloropyridine-4-carboxylate

C13H10ClN5O2 — CID 171466328

IUPACmethyl 6-amino-3-(benzotriazol-1-yl)-2-chloropyridine-4-carboxylate
SMILESCOC(=O)c1cc(N)nc(Cl)c1-n1nnc2ccccc21
InChIInChI=1S/C13H10ClN5O2/c1-21-13(20)7-6-10(15)16-12(14)11(7)19-9-5-3-2-4-8(9)17-18-19/h2-6H,1H3,(H2,15,16)
InChIKeyLJWSIWJODOPGDE-UHFFFAOYSA-N
MW303.71 g/mol
LogP1.84
Rot. Bonds2

About methyl 6-amino-3-(benzotriazol-1-yl)-2-chloropyridine-4-carboxylate

methyl 6-amino-3-(benzotriazol-1-yl)-2-chloropyridine-4-carboxylate (PubChem CID 171466328) has the molecular formula C13H10ClN5O2 and a molecular weight of 303.71 g/mol. Its IUPAC name is methyl 6-amino-3-(benzotriazol-1-yl)-2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-3-(benzotriazol-1-yl)-2-chloropyridine-4-carboxylate
PubChem CID171466328
Molecular FormulaC13H10ClN5O2
Molecular Weight303.71 g/mol
Exact Mass303.05
IUPAC Namemethyl 6-amino-3-(benzotriazol-1-yl)-2-chloropyridine-4-carboxylate
SMILESCOC(=O)c1cc(N)nc(Cl)c1-n1nnc2ccccc21
InChIInChI=1S/C13H10ClN5O2/c1-21-13(20)7-6-10(15)16-12(14)11(7)19-9-5-3-2-4-8(9)17-18-19/h2-6H,1H3,(H2,15,16)
InChIKeyLJWSIWJODOPGDE-UHFFFAOYSA-N
XLogP1.84
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(benzotriazol-1-yl)-3-iodobenzoate
CID 122697713
methyl 6-amino-2,3-dichloropyridine-4-carboxylate
CID 130951422
methyl 5-amino-2-(benzimidazol-1-yl)-3-chlorobenzoate
CID 107197064
2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 67391160
ethyl 2-amino-3-(benzotriazol-1-yl)benzoate
CID 115546749
methyl 6-amino-2-methoxy-3-pyrazol-1-ylpyridine-4-carboxylate
CID 164600692
methyl 2-chloroquinoline-4-carboxylate
CID 5202936
methyl 1-(3-chlorophenyl)benzotriazole-5-carboxylate
CID 163260865
3-amino-4-(benzotriazol-1-yl)-N-methylbenzamide
CID 78985131
methyl 2-amino-6-fluoroquinoline-4-carboxylate
CID 84623443
5-amino-2-(benzotriazol-1-yl)pyridine-4-carboxylic acid
CID 114090505
methyl 6-(benzotriazole-1-carbonyl)pyridine-2-carboxylate
CID 121304473

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-3-(benzotriazol-1-yl)-2-chloropyridine-4-carboxylate?
The IUPAC name of methyl 6-amino-3-(benzotriazol-1-yl)-2-chloropyridine-4-carboxylate (CID 171466328) is methyl 6-amino-3-(benzotriazol-1-yl)-2-chloropyridine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-3-(benzotriazol-1-yl)-2-chloropyridine-4-carboxylate?
The canonical SMILES for methyl 6-amino-3-(benzotriazol-1-yl)-2-chloropyridine-4-carboxylate is COC(=O)c1cc(N)nc(Cl)c1-n1nnc2ccccc21.
What is the InChIKey of methyl 6-amino-3-(benzotriazol-1-yl)-2-chloropyridine-4-carboxylate?
The InChIKey is LJWSIWJODOPGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O2/c1-21-13(20)7-6-10(15)16-12(14)11(7)19-9-5-3-2-4-8(9)17-18-19/h2-6H,1H3,(H2,15,16).
What are the key properties of methyl 6-amino-3-(benzotriazol-1-yl)-2-chloropyridine-4-carboxylate?
methyl 6-amino-3-(benzotriazol-1-yl)-2-chloropyridine-4-carboxylate has a molecular weight of 303.71 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-3-(benzotriazol-1-yl)-2-chloropyridine-4-carboxylate is sourced from PubChem (CID 171466328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).