6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one

C17H14N2O6 — CID 2974348

IUPAC6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(-c3ccc(C)c([N+](=O)[O-])c3)oc(=O)c2cc1OC
InChIInChI=1S/C17H14N2O6/c1-9-4-5-10(6-13(9)19(21)22)16-18-12-8-15(24-3)14(23-2)7-11(12)17(20)25-16/h4-8H,1-3H3
InChIKeyRICYZPTZSUSXTK-UHFFFAOYSA-N
MW342.31 g/mol
LogP3.09
Rot. Bonds4

About 6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one

6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one (PubChem CID 2974348) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one
PubChem CID2974348
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(-c3ccc(C)c([N+](=O)[O-])c3)oc(=O)c2cc1OC
InChIInChI=1S/C17H14N2O6/c1-9-4-5-10(6-13(9)19(21)22)16-18-12-8-15(24-3)14(23-2)7-11(12)17(20)25-16/h4-8H,1-3H3
InChIKeyRICYZPTZSUSXTK-UHFFFAOYSA-N
XLogP3.09
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7-dimethoxy-2-(4-methylphenyl)-3,1-benzoxazin-4-one
CID 678968
2-[4-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenoxy]phenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one
CID 4125069
2-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2,5-dimethylphenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one
CID 143956178
5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-phenylisoindole-1,3-dione
CID 2265809
2-[2-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-1,3-oxazol-4-yl]-6,7-dimethoxy-3,1-benzoxazin-4-one
CID 143956170
6-chloro-2-(4-methyl-3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine
CID 82337729
2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one
CID 745570
2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole
CID 3603078
N-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-methylbutanamide
CID 17172080
2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953982
2-amino-6,7-dimethoxy-3,1-benzoxazin-4-one
CID 15210346
2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one
CID 1345437

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one?
The IUPAC name of 6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one (CID 2974348) is 6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one is COc1cc2nc(-c3ccc(C)c([N+](=O)[O-])c3)oc(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one?
The InChIKey is RICYZPTZSUSXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6/c1-9-4-5-10(6-13(9)19(21)22)16-18-12-8-15(24-3)14(23-2)7-11(12)17(20)25-16/h4-8H,1-3H3.
What are the key properties of 6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one?
6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one has a molecular weight of 342.31 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 2974348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).