1-[2-(difluoromethyl)-6-nitro-2H-1,3-benzoxazin-4-yl]pyrrolidin-2-one

C13H11F2N3O4 — CID 70282692

IUPAC1-[2-(difluoromethyl)-6-nitro-2H-1,3-benzoxazin-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1=NC(C(F)F)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H11F2N3O4/c14-11(15)13-16-12(17-5-1-2-10(17)19)8-6-7(18(20)21)3-4-9(8)22-13/h3-4,6,11,13H,1-2,5H2
InChIKeySKTCXHCHFTWKCU-UHFFFAOYSA-N
MW311.24 g/mol
LogP1.95
Rot. Bonds2

About 1-[2-(difluoromethyl)-6-nitro-2H-1,3-benzoxazin-4-yl]pyrrolidin-2-one

1-[2-(difluoromethyl)-6-nitro-2H-1,3-benzoxazin-4-yl]pyrrolidin-2-one (PubChem CID 70282692) has the molecular formula C13H11F2N3O4 and a molecular weight of 311.24 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-6-nitro-2H-1,3-benzoxazin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-6-nitro-2H-1,3-benzoxazin-4-yl]pyrrolidin-2-one
PubChem CID70282692
Molecular FormulaC13H11F2N3O4
Molecular Weight311.24 g/mol
Exact Mass311.07
IUPAC Name1-[2-(difluoromethyl)-6-nitro-2H-1,3-benzoxazin-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1=NC(C(F)F)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H11F2N3O4/c14-11(15)13-16-12(17-5-1-2-10(17)19)8-6-7(18(20)21)3-4-9(8)22-13/h3-4,6,11,13H,1-2,5H2
InChIKeySKTCXHCHFTWKCU-UHFFFAOYSA-N
XLogP1.95
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(difluoromethyl)-6-nitro-2H-1,3-benzoxazin-4-yl]pyrrolidin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-6-nitro-2H-1,3-benzoxazin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(difluoromethyl)-6-nitro-2H-1,3-benzoxazin-4-yl]pyrrolidin-2-one (CID 70282692) is 1-[2-(difluoromethyl)-6-nitro-2H-1,3-benzoxazin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(difluoromethyl)-6-nitro-2H-1,3-benzoxazin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(difluoromethyl)-6-nitro-2H-1,3-benzoxazin-4-yl]pyrrolidin-2-one is O=C1CCCN1C1=NC(C(F)F)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-[2-(difluoromethyl)-6-nitro-2H-1,3-benzoxazin-4-yl]pyrrolidin-2-one?
The InChIKey is SKTCXHCHFTWKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O4/c14-11(15)13-16-12(17-5-1-2-10(17)19)8-6-7(18(20)21)3-4-9(8)22-13/h3-4,6,11,13H,1-2,5H2.
What are the key properties of 1-[2-(difluoromethyl)-6-nitro-2H-1,3-benzoxazin-4-yl]pyrrolidin-2-one?
1-[2-(difluoromethyl)-6-nitro-2H-1,3-benzoxazin-4-yl]pyrrolidin-2-one has a molecular weight of 311.24 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-6-nitro-2H-1,3-benzoxazin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 70282692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).