(6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate

C11H10FNO6 — CID 139580148

IUPAC(6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
SMILESCC(=O)OCC1COc2cc([N+](=O)[O-])c(F)cc2O1
InChIInChI=1S/C11H10FNO6/c1-6(14)17-4-7-5-18-10-3-9(13(15)16)8(12)2-11(10)19-7/h2-3,7H,4-5H2,1H3
InChIKeyOYAOJHFMWRNMLV-UHFFFAOYSA-N
MW271.20 g/mol
LogP1.44
Rot. Bonds3

About (6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate

(6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate (PubChem CID 139580148) has the molecular formula C11H10FNO6 and a molecular weight of 271.20 g/mol. Its IUPAC name is (6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate.

Molecular Properties

Compound Name(6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
PubChem CID139580148
Molecular FormulaC11H10FNO6
Molecular Weight271.20 g/mol
Exact Mass271.05
IUPAC Name(6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
SMILESCC(=O)OCC1COc2cc([N+](=O)[O-])c(F)cc2O1
InChIInChI=1S/C11H10FNO6/c1-6(14)17-4-7-5-18-10-3-9(13(15)16)8(12)2-11(10)19-7/h2-3,7H,4-5H2,1H3
InChIKeyOYAOJHFMWRNMLV-UHFFFAOYSA-N
XLogP1.44
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(3R)-6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate
CID 139580145
(6,7-dibromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 144516200
(6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 134174574
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine
CID 160872300
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678537
[2-(2-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate
CID 102202223
oxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate
CID 104700556
(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-methylbenzenesulfonate
CID 143885464
(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl acetate
CID 89400218
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966319
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate?
The IUPAC name of (6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate (CID 139580148) is (6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate.
What is the SMILES notation for (6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate?
The canonical SMILES for (6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate is CC(=O)OCC1COc2cc([N+](=O)[O-])c(F)cc2O1.
What is the InChIKey of (6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate?
The InChIKey is OYAOJHFMWRNMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO6/c1-6(14)17-4-7-5-18-10-3-9(13(15)16)8(12)2-11(10)19-7/h2-3,7H,4-5H2,1H3.
What are the key properties of (6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate?
(6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate has a molecular weight of 271.20 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate is sourced from PubChem (CID 139580148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).