6-fluoro-5-nitrospiro[3H-1-benzofuran-2,4'-oxane]

C12H12FNO4 — CID 129283979

IUPAC6-fluoro-5-nitrospiro[3H-1-benzofuran-2,4'-oxane]
SMILESO=[N+]([O-])c1cc2c(cc1F)OC1(CCOCC1)C2
InChIInChI=1S/C12H12FNO4/c13-9-6-11-8(5-10(9)14(15)16)7-12(18-11)1-3-17-4-2-12/h5-6H,1-4,7H2
InChIKeyBZWVCWWBCMLSHC-UHFFFAOYSA-N
MW253.23 g/mol
LogP2.22
Rot. Bonds1

About 6-fluoro-5-nitrospiro[3H-1-benzofuran-2,4'-oxane]

6-fluoro-5-nitrospiro[3H-1-benzofuran-2,4'-oxane] (PubChem CID 129283979) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is 6-fluoro-5-nitrospiro[3H-1-benzofuran-2,4'-oxane].

Molecular Properties

Compound Name6-fluoro-5-nitrospiro[3H-1-benzofuran-2,4'-oxane]
PubChem CID129283979
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name6-fluoro-5-nitrospiro[3H-1-benzofuran-2,4'-oxane]
SMILESO=[N+]([O-])c1cc2c(cc1F)OC1(CCOCC1)C2
InChIInChI=1S/C12H12FNO4/c13-9-6-11-8(5-10(9)14(15)16)7-12(18-11)1-3-17-4-2-12/h5-6H,1-4,7H2
InChIKeyBZWVCWWBCMLSHC-UHFFFAOYSA-N
XLogP2.22
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 52.22
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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Related Compounds

methyl 6-fluoro-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran-2-carboxylate
CID 129284313
methoxy-(1'-methyl-6-morpholin-4-ylspiro[3H-1-benzofuran-2,4'-piperidine]-5-yl)-oxoazanium
CID 166004635
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol
CID 129284011
2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide
CID 115769248
6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran
CID 129284064
6-chloro-2-ethyl-2-methyl-5-nitro-3H-1-benzofuran
CID 129284440
N-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine
CID 113338219
4-(5-bromo-2-fluoro-4-nitrophenyl)morpholine
CID 2871883
6-chloro-2-methyl-5-nitro-2-(trifluoromethyl)-3H-1-benzofuran
CID 129284769
N-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine
CID 103591898
7-fluoro-2-methyl-6-nitro-3,4-dihydro-1H-isoquinoline
CID 118550072

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-nitrospiro[3H-1-benzofuran-2,4'-oxane]?
The IUPAC name of 6-fluoro-5-nitrospiro[3H-1-benzofuran-2,4'-oxane] (CID 129283979) is 6-fluoro-5-nitrospiro[3H-1-benzofuran-2,4'-oxane].
What is the SMILES notation for 6-fluoro-5-nitrospiro[3H-1-benzofuran-2,4'-oxane]?
The canonical SMILES for 6-fluoro-5-nitrospiro[3H-1-benzofuran-2,4'-oxane] is O=[N+]([O-])c1cc2c(cc1F)OC1(CCOCC1)C2.
What is the InChIKey of 6-fluoro-5-nitrospiro[3H-1-benzofuran-2,4'-oxane]?
The InChIKey is BZWVCWWBCMLSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c13-9-6-11-8(5-10(9)14(15)16)7-12(18-11)1-3-17-4-2-12/h5-6H,1-4,7H2.
What are the key properties of 6-fluoro-5-nitrospiro[3H-1-benzofuran-2,4'-oxane]?
6-fluoro-5-nitrospiro[3H-1-benzofuran-2,4'-oxane] has a molecular weight of 253.23 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-nitrospiro[3H-1-benzofuran-2,4'-oxane] is sourced from PubChem (CID 129283979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).