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

C16H12N2O6 — CID 714761

IUPAC6,7-dimethoxy-2-(3-nitrophenyl)-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(-c3cccc([N+](=O)[O-])c3)oc(=O)c2cc1OC
InChIInChI=1S/C16H12N2O6/c1-22-13-7-11-12(8-14(13)23-2)17-15(24-16(11)19)9-4-3-5-10(6-9)18(20)21/h3-8H,1-2H3
InChIKeyHSFDECLWIMVSIE-UHFFFAOYSA-N
MW328.28 g/mol
LogP2.78
Rot. Bonds4

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

6,7-dimethoxy-2-(3-nitrophenyl)-3,1-benzoxazin-4-one (PubChem CID 714761) has the molecular formula C16H12N2O6 and a molecular weight of 328.28 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(3-nitrophenyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-(3-nitrophenyl)-3,1-benzoxazin-4-one
PubChem CID714761
Molecular FormulaC16H12N2O6
Molecular Weight328.28 g/mol
Exact Mass328.07
IUPAC Name6,7-dimethoxy-2-(3-nitrophenyl)-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(-c3cccc([N+](=O)[O-])c3)oc(=O)c2cc1OC
InChIInChI=1S/C16H12N2O6/c1-22-13-7-11-12(8-14(13)23-2)17-15(24-16(11)19)9-4-3-5-10(6-9)18(20)21/h3-8H,1-2H3
InChIKeyHSFDECLWIMVSIE-UHFFFAOYSA-N
XLogP2.78
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.78
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'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(3-nitrophenyl)-3,1-benzoxazin-4-one?
The IUPAC name of 6,7-dimethoxy-2-(3-nitrophenyl)-3,1-benzoxazin-4-one (CID 714761) is 6,7-dimethoxy-2-(3-nitrophenyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 6,7-dimethoxy-2-(3-nitrophenyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 6,7-dimethoxy-2-(3-nitrophenyl)-3,1-benzoxazin-4-one is COc1cc2nc(-c3cccc([N+](=O)[O-])c3)oc(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-(3-nitrophenyl)-3,1-benzoxazin-4-one?
The InChIKey is HSFDECLWIMVSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6/c1-22-13-7-11-12(8-14(13)23-2)17-15(24-16(11)19)9-4-3-5-10(6-9)18(20)21/h3-8H,1-2H3.
What are the key properties of 6,7-dimethoxy-2-(3-nitrophenyl)-3,1-benzoxazin-4-one?
6,7-dimethoxy-2-(3-nitrophenyl)-3,1-benzoxazin-4-one has a molecular weight of 328.28 g/mol, XLogP of 2.78, 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-(3-nitrophenyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 714761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).