2-(difluoromethyl)-6-nitro-2,3-dihydro-1,3-benzoxazin-4-one

C9H6F2N2O4 — CID 70283133

IUPAC2-(difluoromethyl)-6-nitro-2,3-dihydro-1,3-benzoxazin-4-one
SMILESO=C1NC(C(F)F)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C9H6F2N2O4/c10-7(11)9-12-8(14)5-3-4(13(15)16)1-2-6(5)17-9/h1-3,7,9H,(H,12,14)
InChIKeyPWYLANVUYOAIDY-UHFFFAOYSA-N
MW244.15 g/mol
LogP1.31
Rot. Bonds2

About 2-(difluoromethyl)-6-nitro-2,3-dihydro-1,3-benzoxazin-4-one

2-(difluoromethyl)-6-nitro-2,3-dihydro-1,3-benzoxazin-4-one (PubChem CID 70283133) has the molecular formula C9H6F2N2O4 and a molecular weight of 244.15 g/mol. Its IUPAC name is 2-(difluoromethyl)-6-nitro-2,3-dihydro-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2-(difluoromethyl)-6-nitro-2,3-dihydro-1,3-benzoxazin-4-one
PubChem CID70283133
Molecular FormulaC9H6F2N2O4
Molecular Weight244.15 g/mol
Exact Mass244.03
IUPAC Name2-(difluoromethyl)-6-nitro-2,3-dihydro-1,3-benzoxazin-4-one
SMILESO=C1NC(C(F)F)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C9H6F2N2O4/c10-7(11)9-12-8(14)5-3-4(13(15)16)1-2-6(5)17-9/h1-3,7,9H,(H,12,14)
InChIKeyPWYLANVUYOAIDY-UHFFFAOYSA-N
XLogP1.31
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.15
LogP ≤ 51.31
H-Bond Donors ≤ 51
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'}

Analyze 2-(difluoromethyl)-6-nitro-2,3-dihydro-1,3-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-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one
CID 175096543
1-[2-(difluoromethyl)-6-nitro-2H-chromen-4-yl]pyrrolidin-2-one
CID 70280364
3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 623037
2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one
CID 21462586
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868
(3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one
CID 10798306
4-fluoro-3-methyl-6-nitro-3,4-dihydro-2H-isoquinolin-1-one
CID 118098671
(2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one
CID 129390666
ethane;2-methyl-6-nitro-4H-chromen-3-one
CID 142100004
2,3-difluoro-6-nitro-3,4-dihydro-2H-chromene
CID 174756922
6-nitro-2-pyridin-4-yl-2,3-dihydro-1H-quinazolin-4-one
CID 45113124
2,2,3-trimethyl-6-nitro-3H-chromen-4-one
CID 19387194

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-6-nitro-2,3-dihydro-1,3-benzoxazin-4-one?
The IUPAC name of 2-(difluoromethyl)-6-nitro-2,3-dihydro-1,3-benzoxazin-4-one (CID 70283133) is 2-(difluoromethyl)-6-nitro-2,3-dihydro-1,3-benzoxazin-4-one.
What is the SMILES notation for 2-(difluoromethyl)-6-nitro-2,3-dihydro-1,3-benzoxazin-4-one?
The canonical SMILES for 2-(difluoromethyl)-6-nitro-2,3-dihydro-1,3-benzoxazin-4-one is O=C1NC(C(F)F)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(difluoromethyl)-6-nitro-2,3-dihydro-1,3-benzoxazin-4-one?
The InChIKey is PWYLANVUYOAIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N2O4/c10-7(11)9-12-8(14)5-3-4(13(15)16)1-2-6(5)17-9/h1-3,7,9H,(H,12,14).
What are the key properties of 2-(difluoromethyl)-6-nitro-2,3-dihydro-1,3-benzoxazin-4-one?
2-(difluoromethyl)-6-nitro-2,3-dihydro-1,3-benzoxazin-4-one has a molecular weight of 244.15 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-6-nitro-2,3-dihydro-1,3-benzoxazin-4-one is sourced from PubChem (CID 70283133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).