3-[(4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]-1,2,3-benzotriazin-4-one

C19H15N3O4 — CID 17452608

IUPAC3-[(4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(=O)oc2c(C)c(OCn3nnc4ccccc4c3=O)ccc12
InChIInChI=1S/C19H15N3O4/c1-11-9-17(23)26-18-12(2)16(8-7-13(11)18)25-10-22-19(24)14-5-3-4-6-15(14)20-21-22/h3-9H,10H2,1-2H3
InChIKeyRMSCYTRVDLJXFT-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.55
Rot. Bonds3

About 3-[(4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]-1,2,3-benzotriazin-4-one

3-[(4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]-1,2,3-benzotriazin-4-one (PubChem CID 17452608) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 3-[(4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]-1,2,3-benzotriazin-4-one
PubChem CID17452608
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name3-[(4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(=O)oc2c(C)c(OCn3nnc4ccccc4c3=O)ccc12
InChIInChI=1S/C19H15N3O4/c1-11-9-17(23)26-18-12(2)16(8-7-13(11)18)25-10-22-19(24)14-5-3-4-6-15(14)20-21-22/h3-9H,10H2,1-2H3
InChIKeyRMSCYTRVDLJXFT-UHFFFAOYSA-N
XLogP2.55
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]-1,2,3-benzotriazin-4-one (CID 17452608) is 3-[(4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]-1,2,3-benzotriazin-4-one is Cc1cc(=O)oc2c(C)c(OCn3nnc4ccccc4c3=O)ccc12.
What is the InChIKey of 3-[(4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is RMSCYTRVDLJXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-11-9-17(23)26-18-12(2)16(8-7-13(11)18)25-10-22-19(24)14-5-3-4-6-15(14)20-21-22/h3-9H,10H2,1-2H3.
What are the key properties of 3-[(4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]-1,2,3-benzotriazin-4-one?
3-[(4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 349.35 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 17452608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).