1,2,4-benzotriazin-3-ylmethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate

C16H10N4O4 — CID 154795981

IUPAC1,2,4-benzotriazin-3-ylmethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate
SMILESO=C(OCc1nnc2ccccc2n1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C16H10N4O4/c21-15(9-5-6-12-13(7-9)24-16(22)18-12)23-8-14-17-10-3-1-2-4-11(10)19-20-14/h1-7H,8H2,(H,18,22)
InChIKeyJRFRBAUUGMPATI-UHFFFAOYSA-N
MW322.28 g/mol
LogP1.82
Rot. Bonds3

About 1,2,4-benzotriazin-3-ylmethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate

1,2,4-benzotriazin-3-ylmethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate (PubChem CID 154795981) has the molecular formula C16H10N4O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is 1,2,4-benzotriazin-3-ylmethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name1,2,4-benzotriazin-3-ylmethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate
PubChem CID154795981
Molecular FormulaC16H10N4O4
Molecular Weight322.28 g/mol
Exact Mass322.07
IUPAC Name1,2,4-benzotriazin-3-ylmethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate
SMILESO=C(OCc1nnc2ccccc2n1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C16H10N4O4/c21-15(9-5-6-12-13(7-9)24-16(22)18-12)23-8-14-17-10-3-1-2-4-11(10)19-20-14/h1-7H,8H2,(H,18,22)
InChIKeyJRFRBAUUGMPATI-UHFFFAOYSA-N
XLogP1.82
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-hydroxyethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate
CID 116862950
[1-(2-chlorophenyl)triazol-4-yl]methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate
CID 166230021
benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate
CID 110400161
6-(4-methoxybenzoyl)-3H-1,3-benzoxazol-2-one
CID 3059536
6-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-3H-1,3-benzoxazol-2-one
CID 24835581
benzyl 4-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxylate
CID 71025508
6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one
CID 11790876
2-oxo-N-pyrimidin-2-yl-3H-1,3-benzoxazole-6-carboxamide
CID 110766430
6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one
CID 116827127
methyl 3-[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]benzoate
CID 110766421
6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one
CID 114212569
6-[2-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one
CID 116923218

Frequently Asked Questions

What is the IUPAC name of 1,2,4-benzotriazin-3-ylmethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate?
The IUPAC name of 1,2,4-benzotriazin-3-ylmethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate (CID 154795981) is 1,2,4-benzotriazin-3-ylmethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for 1,2,4-benzotriazin-3-ylmethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for 1,2,4-benzotriazin-3-ylmethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate is O=C(OCc1nnc2ccccc2n1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 1,2,4-benzotriazin-3-ylmethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate?
The InChIKey is JRFRBAUUGMPATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O4/c21-15(9-5-6-12-13(7-9)24-16(22)18-12)23-8-14-17-10-3-1-2-4-11(10)19-20-14/h1-7H,8H2,(H,18,22).
What are the key properties of 1,2,4-benzotriazin-3-ylmethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate?
1,2,4-benzotriazin-3-ylmethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate has a molecular weight of 322.28 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-benzotriazin-3-ylmethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 154795981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).