1-(5-nitro-6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone

C10H8N2O6 — CID 2834238

IUPAC1-(5-nitro-6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
SMILESCC(=O)c1cc2c(c([N+](=O)[O-])c1N=O)OCCO2
InChIInChI=1S/C10H8N2O6/c1-5(13)6-4-7-10(18-3-2-17-7)9(12(15)16)8(6)11-14/h4H,2-3H2,1H3
InChIKeyNGYIQEHMYKFTEM-UHFFFAOYSA-N
MW252.18 g/mol
LogP1.97
Rot. Bonds3

About 1-(5-nitro-6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone

1-(5-nitro-6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone (PubChem CID 2834238) has the molecular formula C10H8N2O6 and a molecular weight of 252.18 g/mol. Its IUPAC name is 1-(5-nitro-6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone.

Molecular Properties

Compound Name1-(5-nitro-6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
PubChem CID2834238
Molecular FormulaC10H8N2O6
Molecular Weight252.18 g/mol
Exact Mass252.04
IUPAC Name1-(5-nitro-6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
SMILESCC(=O)c1cc2c(c([N+](=O)[O-])c1N=O)OCCO2
InChIInChI=1S/C10H8N2O6/c1-5(13)6-4-7-10(18-3-2-17-7)9(12(15)16)8(6)11-14/h4H,2-3H2,1H3
InChIKeyNGYIQEHMYKFTEM-UHFFFAOYSA-N
XLogP1.97
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
(5,6-dinitro-2,3-dihydro-1,4-benzodioxin-7-yl)thiourea
CID 169357834
1-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 84691746
8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
CID 22636708
2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one
CID 18159931
(4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 20544709
(4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 20544741
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone
CID 53435342
7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine
CID 131563649
(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119238479
ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 58363677

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
The IUPAC name of 1-(5-nitro-6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone (CID 2834238) is 1-(5-nitro-6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone.
What is the SMILES notation for 1-(5-nitro-6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
The canonical SMILES for 1-(5-nitro-6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone is CC(=O)c1cc2c(c([N+](=O)[O-])c1N=O)OCCO2.
What is the InChIKey of 1-(5-nitro-6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
The InChIKey is NGYIQEHMYKFTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O6/c1-5(13)6-4-7-10(18-3-2-17-7)9(12(15)16)8(6)11-14/h4H,2-3H2,1H3.
What are the key properties of 1-(5-nitro-6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
1-(5-nitro-6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone has a molecular weight of 252.18 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone is sourced from PubChem (CID 2834238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).