1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene

C11H13NO4S — CID 102548755

IUPAC1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene
SMILESCCS(=O)(=O)C1CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO4S/c1-2-17(15,16)11-7-10(11)8-4-3-5-9(6-8)12(13)14/h3-6,10-11H,2,7H2,1H3
InChIKeyVGKMGOIJEMBPNT-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.89
Rot. Bonds4

About 1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene

1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene (PubChem CID 102548755) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene.

Molecular Properties

Compound Name1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene
PubChem CID102548755
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene
SMILESCCS(=O)(=O)C1CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO4S/c1-2-17(15,16)11-7-10(11)8-4-3-5-9(6-8)12(13)14/h3-6,10-11H,2,7H2,1H3
InChIKeyVGKMGOIJEMBPNT-UHFFFAOYSA-N
XLogP1.89
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.89
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'}

Analyze 1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene 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

2-(3-nitrophenyl)cyclopropane-1-sulfonyl chloride
CID 82368538
1-nitro-3-[2-(trifluoromethyl)cyclopropyl]benzene
CID 75985035
N,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81416951
2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81415405
cis-(1R,2S)-2-(3-nitrophenyl)cyclopropane-1-carbohydrazide
CID 139349738
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
(3-nitrophenyl)cycloheptane
CID 142001294
4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione
CID 74604471
1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene
CID 57407498
tert-butyl N-[(1R,2S)-2-(3-nitrophenyl)cyclopropyl]carbamate
CID 20666535
2-(3-nitrophenyl)-1,3-dioxole
CID 141349380

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene?
The IUPAC name of 1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene (CID 102548755) is 1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene.
What is the SMILES notation for 1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene?
The canonical SMILES for 1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene is CCS(=O)(=O)C1CC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene?
The InChIKey is VGKMGOIJEMBPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-2-17(15,16)11-7-10(11)8-4-3-5-9(6-8)12(13)14/h3-6,10-11H,2,7H2,1H3.
What are the key properties of 1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene?
1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene has a molecular weight of 255.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene is sourced from PubChem (CID 102548755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).