1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one

C10H9NO5 — CID 116987901

IUPAC1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one
SMILESCC(=O)Cc1cc2c(c([N+](=O)[O-])c1)OCO2
InChIInChI=1S/C10H9NO5/c1-6(12)2-7-3-8(11(13)14)10-9(4-7)15-5-16-10/h3-4H,2,5H2,1H3
InChIKeyNZBXUGQXAWDAKD-UHFFFAOYSA-N
MW223.18 g/mol
LogP1.46
Rot. Bonds3

About 1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one

1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one (PubChem CID 116987901) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is 1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one
PubChem CID116987901
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Name1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one
SMILESCC(=O)Cc1cc2c(c([N+](=O)[O-])c1)OCO2
InChIInChI=1S/C10H9NO5/c1-6(12)2-7-3-8(11(13)14)10-9(4-7)15-5-16-10/h3-4H,2,5H2,1H3
InChIKeyNZBXUGQXAWDAKD-UHFFFAOYSA-N
XLogP1.46
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.46
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-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one 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

N-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine
CID 116987853
7-nitro-1,3-benzodioxole-5-carboxamide
CID 116987947
1-(3,4-difluoro-5-nitrophenyl)propan-2-one
CID 117306145
3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine
CID 116987864
(E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid
CID 87843817
1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one
CID 117294702
methane;(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 67840486
6-nitro-1,3-benzodioxole-5-carboxylate
CID 6994262
1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone
CID 84666658
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
6-nitro-1,3-benzodioxole-5-carbonyl chloride
CID 15563894
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide
CID 9391669

Frequently Asked Questions

What is the IUPAC name of 1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one?
The IUPAC name of 1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one (CID 116987901) is 1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one.
What is the SMILES notation for 1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one?
The canonical SMILES for 1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one is CC(=O)Cc1cc2c(c([N+](=O)[O-])c1)OCO2.
What is the InChIKey of 1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one?
The InChIKey is NZBXUGQXAWDAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5/c1-6(12)2-7-3-8(11(13)14)10-9(4-7)15-5-16-10/h3-4H,2,5H2,1H3.
What are the key properties of 1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one?
1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one has a molecular weight of 223.18 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one is sourced from PubChem (CID 116987901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).