(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

C14H8Cl3N5O3 — CID 16571227

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESNc1c(Cl)c(Cl)nc(C(=O)OCn2nnc3ccccc3c2=O)c1Cl
InChIInChI=1S/C14H8Cl3N5O3/c15-8-10(18)9(16)12(17)19-11(8)14(24)25-5-22-13(23)6-3-1-2-4-7(6)20-21-22/h1-4H,5H2,(H2,18,19)
InChIKeyDBSDKXQXAFMWMX-UHFFFAOYSA-N
MW400.61 g/mol
LogP2.54
Rot. Bonds3

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 16571227) has the molecular formula C14H8Cl3N5O3 and a molecular weight of 400.61 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID16571227
Molecular FormulaC14H8Cl3N5O3
Molecular Weight400.61 g/mol
Exact Mass398.97
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESNc1c(Cl)c(Cl)nc(C(=O)OCn2nnc3ccccc3c2=O)c1Cl
InChIInChI=1S/C14H8Cl3N5O3/c15-8-10(18)9(16)12(17)19-11(8)14(24)25-5-22-13(23)6-3-1-2-4-7(6)20-21-22/h1-4H,5H2,(H2,18,19)
InChIKeyDBSDKXQXAFMWMX-UHFFFAOYSA-N
XLogP2.54
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate
CID 2636773
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-hydroxynaphthalene-2-carboxylate
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(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate
CID 7554658
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CID 7821312
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
(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 4-propan-2-yloxybenzoate
CID 866910
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 16571227) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate is Nc1c(Cl)c(Cl)nc(C(=O)OCn2nnc3ccccc3c2=O)c1Cl.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is DBSDKXQXAFMWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3N5O3/c15-8-10(18)9(16)12(17)19-11(8)14(24)25-5-22-13(23)6-3-1-2-4-7(6)20-21-22/h1-4H,5H2,(H2,18,19).
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 400.61 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 16571227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).