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

C10H6F4N2O4 — CID 21462586

IUPAC2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc([N+](=O)[O-])ccc2OC1(C(F)F)C(F)F
InChIInChI=1S/C10H6F4N2O4/c11-7(12)10(8(13)14)9(17)15-5-3-4(16(18)19)1-2-6(5)20-10/h1-3,7-8H,(H,15,17)
InChIKeyRPTIQCPSQFBNNP-UHFFFAOYSA-N
MW294.16 g/mol
LogP2.19
Rot. Bonds3

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

2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 21462586) has the molecular formula C10H6F4N2O4 and a molecular weight of 294.16 g/mol. Its IUPAC name is 2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one
PubChem CID21462586
Molecular FormulaC10H6F4N2O4
Molecular Weight294.16 g/mol
Exact Mass294.03
IUPAC Name2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc([N+](=O)[O-])ccc2OC1(C(F)F)C(F)F
InChIInChI=1S/C10H6F4N2O4/c11-7(12)10(8(13)14)9(17)15-5-3-4(16(18)19)1-2-6(5)20-10/h1-3,7-8H,(H,15,17)
InChIKeyRPTIQCPSQFBNNP-UHFFFAOYSA-N
XLogP2.19
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 52.19
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'}

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Related Compounds

(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 7013842
2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine
CID 159613320
2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione
CID 59410527
6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione
CID 59410536
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one
CID 131735470
2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697
3,3-difluoro-5-nitro-1H-indol-2-one
CID 139059513
2-(difluoromethyl)-6-nitro-2,3-dihydro-1,3-benzoxazin-4-one
CID 70283133
(2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one
CID 52515478
5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one
CID 3921071
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 91948726
N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 91957479

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one (CID 21462586) is 2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one is O=C1Nc2cc([N+](=O)[O-])ccc2OC1(C(F)F)C(F)F.
What is the InChIKey of 2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is RPTIQCPSQFBNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4N2O4/c11-7(12)10(8(13)14)9(17)15-5-3-4(16(18)19)1-2-6(5)20-10/h1-3,7-8H,(H,15,17).
What are the key properties of 2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one?
2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 294.16 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 21462586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).