(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate

C14H9ClN4O3 — CID 2636773

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1ccc(Cl)nc1
InChIInChI=1S/C14H9ClN4O3/c15-12-6-5-9(7-16-12)14(21)22-8-19-13(20)10-3-1-2-4-11(10)17-18-19/h1-7H,8H2
InChIKeyAECCDRSLNUNCDI-UHFFFAOYSA-N
MW316.70 g/mol
LogP1.65
Rot. Bonds3

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate (PubChem CID 2636773) 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 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate
PubChem CID2636773
Molecular FormulaC14H9ClN4O3
Molecular Weight316.70 g/mol
Exact Mass316.04
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1ccc(Cl)nc1
InChIInChI=1S/C14H9ClN4O3/c15-12-6-5-9(7-16-12)14(21)22-8-19-13(20)10-3-1-2-4-11(10)17-18-19/h1-7H,8H2
InChIKeyAECCDRSLNUNCDI-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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Related Compounds

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CID 9009940
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate
CID 866910
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204399
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate
CID 2597298
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 16571227
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate
CID 9475876
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dithian-2-yl)benzoate
CID 8595090
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 2636758
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506134

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate (CID 2636773) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate is O=C(OCn1nnc2ccccc2c1=O)c1ccc(Cl)nc1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate?
The InChIKey is AECCDRSLNUNCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O3/c15-12-6-5-9(7-16-12)14(21)22-8-19-13(20)10-3-1-2-4-11(10)17-18-19/h1-7H,8H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-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 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2636773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).