2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one

C16H14N2O4 — CID 14423997

IUPAC2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(Cc2ccccc2)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H14N2O4/c1-17-13-10-12(18(20)21)7-8-14(13)22-15(16(17)19)9-11-5-3-2-4-6-11/h2-8,10,15H,9H2,1H3
InChIKeyQSYDULCCWIUGCM-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.56
Rot. Bonds3

About 2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one

2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one (PubChem CID 14423997) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one
PubChem CID14423997
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(Cc2ccccc2)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H14N2O4/c1-17-13-10-12(18(20)21)7-8-14(13)22-15(16(17)19)9-11-5-3-2-4-6-11/h2-8,10,15H,9H2,1H3
InChIKeyQSYDULCCWIUGCM-UHFFFAOYSA-N
XLogP2.56
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one?
The IUPAC name of 2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one (CID 14423997) is 2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one?
The canonical SMILES for 2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one is CN1C(=O)C(Cc2ccccc2)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one?
The InChIKey is QSYDULCCWIUGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-17-13-10-12(18(20)21)7-8-14(13)22-15(16(17)19)9-11-5-3-2-4-6-11/h2-8,10,15H,9H2,1H3.
What are the key properties of 2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one?
2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one has a molecular weight of 298.30 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one is sourced from PubChem (CID 14423997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).