2H-benzotriazol-5-ylmethyl 2-chloropyridine-3-carboxylate

C13H9ClN4O2 — CID 71988065

IUPAC2H-benzotriazol-5-ylmethyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCc1ccc2n[nH]nc2c1)c1cccnc1Cl
InChIInChI=1S/C13H9ClN4O2/c14-12-9(2-1-5-15-12)13(19)20-7-8-3-4-10-11(6-8)17-18-16-10/h1-6H,7H2,(H,16,17,18)
InChIKeyYPGBMNBWJZEFDY-UHFFFAOYSA-N
MW288.69 g/mol
LogP2.36
Rot. Bonds3

About 2H-benzotriazol-5-ylmethyl 2-chloropyridine-3-carboxylate

2H-benzotriazol-5-ylmethyl 2-chloropyridine-3-carboxylate (PubChem CID 71988065) has the molecular formula C13H9ClN4O2 and a molecular weight of 288.69 g/mol. Its IUPAC name is 2H-benzotriazol-5-ylmethyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name2H-benzotriazol-5-ylmethyl 2-chloropyridine-3-carboxylate
PubChem CID71988065
Molecular FormulaC13H9ClN4O2
Molecular Weight288.69 g/mol
Exact Mass288.04
IUPAC Name2H-benzotriazol-5-ylmethyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCc1ccc2n[nH]nc2c1)c1cccnc1Cl
InChIInChI=1S/C13H9ClN4O2/c14-12-9(2-1-5-15-12)13(19)20-7-8-3-4-10-11(6-8)17-18-16-10/h1-6H,7H2,(H,16,17,18)
InChIKeyYPGBMNBWJZEFDY-UHFFFAOYSA-N
XLogP2.36
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-chloropyridine-3-carbonyl)oxy-2-oxopropyl] 2-chloropyridine-3-carboxylate
CID 2435270
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515323
phenanthridin-6-ylmethyl 2-chloropyridine-3-carboxylate
CID 8834090
butyl 2-chloropyridine-3-carboxylate
CID 11310412
[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl 2-chloropyridine-3-carboxylate
CID 138465110
but-3-ynyl 2-chloropyridine-3-carboxylate
CID 176902893
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate
CID 2428089
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515362
2H-benzotriazol-5-ylmethyl 2-(2,3-dichlorophenoxy)propanoate
CID 86964588
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013807
2H-benzotriazol-5-ylmethyl 4-ethyl-5-methylthiophene-2-carboxylate
CID 86893334
(3-chloro-1-benzothiophen-2-yl)methyl 2-chloropyridine-3-carboxylate
CID 24557201

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-ylmethyl 2-chloropyridine-3-carboxylate?
The IUPAC name of 2H-benzotriazol-5-ylmethyl 2-chloropyridine-3-carboxylate (CID 71988065) is 2H-benzotriazol-5-ylmethyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for 2H-benzotriazol-5-ylmethyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for 2H-benzotriazol-5-ylmethyl 2-chloropyridine-3-carboxylate is O=C(OCc1ccc2n[nH]nc2c1)c1cccnc1Cl.
What is the InChIKey of 2H-benzotriazol-5-ylmethyl 2-chloropyridine-3-carboxylate?
The InChIKey is YPGBMNBWJZEFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2/c14-12-9(2-1-5-15-12)13(19)20-7-8-3-4-10-11(6-8)17-18-16-10/h1-6H,7H2,(H,16,17,18).
What are the key properties of 2H-benzotriazol-5-ylmethyl 2-chloropyridine-3-carboxylate?
2H-benzotriazol-5-ylmethyl 2-chloropyridine-3-carboxylate has a molecular weight of 288.69 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-ylmethyl 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 71988065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).