(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloropyridine-3-carboxylate

C14H9ClN4O3 — CID 2371679

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1cccnc1Cl
InChIInChI=1S/C14H9ClN4O3/c15-12-10(5-3-7-16-12)14(21)22-8-19-13(20)9-4-1-2-6-11(9)17-18-19/h1-7H,8H2
InChIKeyFGQDIDPZWGTUNP-UHFFFAOYSA-N
MW316.70 g/mol
LogP1.65
Rot. Bonds3

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloropyridine-3-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloropyridine-3-carboxylate (PubChem CID 2371679) has the molecular formula C14H9ClN4O3 and a molecular weight of 316.70 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloropyridine-3-carboxylate
PubChem CID2371679
Molecular FormulaC14H9ClN4O3
Molecular Weight316.70 g/mol
Exact Mass316.04
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1cccnc1Cl
InChIInChI=1S/C14H9ClN4O3/c15-12-10(5-3-7-16-12)14(21)22-8-19-13(20)9-4-1-2-6-11(9)17-18-19/h1-7H,8H2
InChIKeyFGQDIDPZWGTUNP-UHFFFAOYSA-N
XLogP1.65
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloropyridine-3-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloropyridine-3-carboxylate (CID 2371679) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloropyridine-3-carboxylate is O=C(OCn1nnc2ccccc2c1=O)c1cccnc1Cl.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloropyridine-3-carboxylate?
The InChIKey is FGQDIDPZWGTUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O3/c15-12-10(5-3-7-16-12)14(21)22-8-19-13(20)9-4-1-2-6-11(9)17-18-19/h1-7H,8H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloropyridine-3-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloropyridine-3-carboxylate has a molecular weight of 316.70 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2371679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).