[3-[(2-acetylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl] acetate

C18H15N3O4 — CID 20731779

IUPAC[3-[(2-acetylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nnn(Cc3ccccc3C(C)=O)c(=O)c2c1
InChIInChI=1S/C18H15N3O4/c1-11(22)15-6-4-3-5-13(15)10-21-18(24)16-9-14(25-12(2)23)7-8-17(16)19-20-21/h3-9H,10H2,1-2H3
InChIKeyAQYQOFJRPJBAIR-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.97
Rot. Bonds4

About [3-[(2-acetylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl] acetate

[3-[(2-acetylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl] acetate (PubChem CID 20731779) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is [3-[(2-acetylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl] acetate.

Molecular Properties

Compound Name[3-[(2-acetylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl] acetate
PubChem CID20731779
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name[3-[(2-acetylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nnn(Cc3ccccc3C(C)=O)c(=O)c2c1
InChIInChI=1S/C18H15N3O4/c1-11(22)15-6-4-3-5-13(15)10-21-18(24)16-9-14(25-12(2)23)7-8-17(16)19-20-21/h3-9H,10H2,1-2H3
InChIKeyAQYQOFJRPJBAIR-UHFFFAOYSA-N
XLogP1.97
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-acetylphenyl) 6-methylsulfinyloxy-4-oxo-1,2,3-benzotriazine-3-sulfinate
CID 59874217
[4-(benzotriazol-1-ylmethyl)phenyl] acetate
CID 89269393
methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate
CID 1266769
3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid
CID 63073904
3-benzyl-6-bromo-1,2,3-benzotriazin-4-one
CID 71379200
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate
CID 866910
(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
triphenylen-2-yl acetate;hydrochloride
CID 142787711
[2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 1274423
2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid
CID 43421964
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 30896765

Frequently Asked Questions

What is the IUPAC name of [3-[(2-acetylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl] acetate?
The IUPAC name of [3-[(2-acetylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl] acetate (CID 20731779) is [3-[(2-acetylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl] acetate.
What is the SMILES notation for [3-[(2-acetylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl] acetate?
The canonical SMILES for [3-[(2-acetylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl] acetate is CC(=O)Oc1ccc2nnn(Cc3ccccc3C(C)=O)c(=O)c2c1.
What is the InChIKey of [3-[(2-acetylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl] acetate?
The InChIKey is AQYQOFJRPJBAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-11(22)15-6-4-3-5-13(15)10-21-18(24)16-9-14(25-12(2)23)7-8-17(16)19-20-21/h3-9H,10H2,1-2H3.
What are the key properties of [3-[(2-acetylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl] acetate?
[3-[(2-acetylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl] acetate has a molecular weight of 337.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-acetylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl] acetate is sourced from PubChem (CID 20731779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).