3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,2,3-benzotriazin-4-one

C19H15N3O3 — CID 9010709

IUPAC3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,2,3-benzotriazin-4-one
SMILESCCc1ccc2c(Cn3nnc4ccccc4c3=O)cc(=O)oc2c1
InChIInChI=1S/C19H15N3O3/c1-2-12-7-8-14-13(10-18(23)25-17(14)9-12)11-22-19(24)15-5-3-4-6-16(15)20-21-22/h3-10H,2,11H2,1H3
InChIKeySVKFMGZIARSXMY-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.51
Rot. Bonds3

About 3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,2,3-benzotriazin-4-one

3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,2,3-benzotriazin-4-one (PubChem CID 9010709) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,2,3-benzotriazin-4-one
PubChem CID9010709
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,2,3-benzotriazin-4-one
SMILESCCc1ccc2c(Cn3nnc4ccccc4c3=O)cc(=O)oc2c1
InChIInChI=1S/C19H15N3O3/c1-2-12-7-8-14-13(10-18(23)25-17(14)9-12)11-22-19(24)15-5-3-4-6-16(15)20-21-22/h3-10H,2,11H2,1H3
InChIKeySVKFMGZIARSXMY-UHFFFAOYSA-N
XLogP2.51
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8525556
3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9354090
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1-methylimidazolidine-2,4-dione
CID 8014740
3-[(4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]-1,2,3-benzotriazin-4-one
CID 17452608
8-chloro-7-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 8018003
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one
CID 2404460
7-ethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one
CID 86908994
7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one
CID 139022161
N,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
CID 42102557
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
7-ethyl-4-methylchromen-2-one
CID 5160585

Frequently Asked Questions

What is the IUPAC name of 3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,2,3-benzotriazin-4-one (CID 9010709) is 3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,2,3-benzotriazin-4-one is CCc1ccc2c(Cn3nnc4ccccc4c3=O)cc(=O)oc2c1.
What is the InChIKey of 3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is SVKFMGZIARSXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-2-12-7-8-14-13(10-18(23)25-17(14)9-12)11-22-19(24)15-5-3-4-6-16(15)20-21-22/h3-10H,2,11H2,1H3.
What are the key properties of 3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,2,3-benzotriazin-4-one?
3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 333.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 9010709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).