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

C16H13N3O4 — CID 866921

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C16H13N3O4/c1-22-12-6-4-5-11(9-12)16(21)23-10-19-15(20)13-7-2-3-8-14(13)17-18-19/h2-9H,10H2,1H3
InChIKeyFSMYBBXQZJPKGI-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.61
Rot. Bonds4

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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methoxybenzoate (PubChem CID 866921) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methoxybenzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methoxybenzoate
PubChem CID866921
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C16H13N3O4/c1-22-12-6-4-5-11(9-12)16(21)23-10-19-15(20)13-7-2-3-8-14(13)17-18-19/h2-9H,10H2,1H3
InChIKeyFSMYBBXQZJPKGI-UHFFFAOYSA-N
XLogP1.61
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methoxybenzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methoxybenzoate (CID 866921) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methoxybenzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methoxybenzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methoxybenzoate is COc1cccc(C(=O)OCn2nnc3ccccc3c2=O)c1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methoxybenzoate?
The InChIKey is FSMYBBXQZJPKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-22-12-6-4-5-11(9-12)16(21)23-10-19-15(20)13-7-2-3-8-14(13)17-18-19/h2-9H,10H2,1H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methoxybenzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methoxybenzoate has a molecular weight of 311.30 g/mol, XLogP of 1.61, 4 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 3-methoxybenzoate is sourced from PubChem (CID 866921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).