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

C18H11ClN4O3 — CID 9009940

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C18H11ClN4O3/c19-16-9-13(11-5-1-3-7-14(11)20-16)18(25)26-10-23-17(24)12-6-2-4-8-15(12)21-22-23/h1-9H,10H2
InChIKeyGPJNHZKFYGYSLT-UHFFFAOYSA-N
MW366.76 g/mol
LogP2.81
Rot. Bonds3

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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate (PubChem CID 9009940) has the molecular formula C18H11ClN4O3 and a molecular weight of 366.76 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate
PubChem CID9009940
Molecular FormulaC18H11ClN4O3
Molecular Weight366.76 g/mol
Exact Mass366.05
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C18H11ClN4O3/c19-16-9-13(11-5-1-3-7-14(11)20-16)18(25)26-10-23-17(24)12-6-2-4-8-15(12)21-22-23/h1-9H,10H2
InChIKeyGPJNHZKFYGYSLT-UHFFFAOYSA-N
XLogP2.81
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 52.81
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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2367823
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate
CID 7554658
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 2559101
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate
CID 2636773
(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 5-chlorothiophene-2-carboxylate
CID 8024645
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate
CID 2344436
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8908004
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 8-methoxy-2-oxochromene-3-carboxylate
CID 23993990
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7804023

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate (CID 9009940) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate is O=C(OCn1nnc2ccccc2c1=O)c1cc(Cl)nc2ccccc12.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate?
The InChIKey is GPJNHZKFYGYSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O3/c19-16-9-13(11-5-1-3-7-14(11)20-16)18(25)26-10-23-17(24)12-6-2-4-8-15(12)21-22-23/h1-9H,10H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate has a molecular weight of 366.76 g/mol, XLogP of 2.81, 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-chloroquinoline-4-carboxylate is sourced from PubChem (CID 9009940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).