methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate

C16H13N3O3 — CID 1266769

IUPACmethyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C16H13N3O3/c1-22-16(21)12-6-4-5-11(9-12)10-19-15(20)13-7-2-3-8-14(13)17-18-19/h2-9H,10H2,1H3
InChIKeyLMVXBYXBFZYUCA-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.63
Rot. Bonds3

About methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate

methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate (PubChem CID 1266769) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate
PubChem CID1266769
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Namemethyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C16H13N3O3/c1-22-16(21)12-6-4-5-11(9-12)10-19-15(20)13-7-2-3-8-14(13)17-18-19/h2-9H,10H2,1H3
InChIKeyLMVXBYXBFZYUCA-UHFFFAOYSA-N
XLogP1.63
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate with MolForge

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Related Compounds

3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 2988728
methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate
CID 7876216
3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one
CID 113249592
N-[(2R)-butan-2-yl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 129359778
ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate
CID 4901992
3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
CID 63889226
3-[(2-amino-4-pyridinyl)methyl]-1,2,3-benzotriazin-4-one
CID 62466522
3-[1-[(3-methoxycarbonylphenyl)methyl]tetrazol-5-yl]propanoic acid
CID 84758853
methyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]benzoate
CID 2714539
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 2636758
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 55945963

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate?
The IUPAC name of methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate (CID 1266769) is methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate is COC(=O)c1cccc(Cn2nnc3ccccc3c2=O)c1.
What is the InChIKey of methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate?
The InChIKey is LMVXBYXBFZYUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-22-16(21)12-6-4-5-11(9-12)10-19-15(20)13-7-2-3-8-14(13)17-18-19/h2-9H,10H2,1H3.
What are the key properties of methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate?
methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate has a molecular weight of 295.30 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate is sourced from PubChem (CID 1266769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).