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

C10H9NO5 — CID 2754504

IUPAC1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
SMILESCC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C10H9NO5/c1-6(12)7-4-9-10(16-3-2-15-9)5-8(7)11(13)14/h4-5H,2-3H2,1H3
InChIKeyZPHONNSYOVXZDJ-UHFFFAOYSA-N
MW223.18 g/mol
LogP1.57
Rot. Bonds2

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

1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone (PubChem CID 2754504) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone.

Molecular Properties

Compound Name1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
PubChem CID2754504
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Name1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
SMILESCC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C10H9NO5/c1-6(12)7-4-9-10(16-3-2-15-9)5-8(7)11(13)14/h4-5H,2-3H2,1H3
InChIKeyZPHONNSYOVXZDJ-UHFFFAOYSA-N
XLogP1.57
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 58363677
2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119225671
(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119238479
(4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 3325153
6-nitro-1,3-benzodioxole-5-carboxylate
CID 6994262
2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one
CID 18159931
N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9489366
methyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate
CID 71471192
1-(5-nitro-6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2834238
N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344705
6-nitro-1,3-benzodioxole-5-carbonyl chloride
CID 15563894
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842

Frequently Asked Questions

What is the IUPAC name of 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
The IUPAC name of 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone (CID 2754504) is 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone.
What is the SMILES notation for 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
The canonical SMILES for 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone is CC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
The InChIKey is ZPHONNSYOVXZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5/c1-6(12)7-4-9-10(16-3-2-15-9)5-8(7)11(13)14/h4-5H,2-3H2,1H3.
What are the key properties of 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone has a molecular weight of 223.18 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone is sourced from PubChem (CID 2754504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).