2-(4-nitrophenyl)sulfonylcyclopentane-1-carbonitrile

C12H12N2O4S — CID 64692024

IUPAC2-(4-nitrophenyl)sulfonylcyclopentane-1-carbonitrile
SMILESN#CC1CCCC1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O4S/c13-8-9-2-1-3-12(9)19(17,18)11-6-4-10(5-7-11)14(15)16/h4-7,9,12H,1-3H2
InChIKeyFRUBPFAGXFXFGX-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.06
Rot. Bonds3

About 2-(4-nitrophenyl)sulfonylcyclopentane-1-carbonitrile

2-(4-nitrophenyl)sulfonylcyclopentane-1-carbonitrile (PubChem CID 64692024) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfonylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfonylcyclopentane-1-carbonitrile
PubChem CID64692024
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name2-(4-nitrophenyl)sulfonylcyclopentane-1-carbonitrile
SMILESN#CC1CCCC1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O4S/c13-8-9-2-1-3-12(9)19(17,18)11-6-4-10(5-7-11)14(15)16/h4-7,9,12H,1-3H2
InChIKeyFRUBPFAGXFXFGX-UHFFFAOYSA-N
XLogP2.06
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.06
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'}

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Related Compounds

2-(4-nitrophenyl)sulfonylcyclohexane-1-carbonitrile
CID 64691417
2-(4-nitrophenyl)sulfonylcycloheptan-1-amine
CID 64644932
2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile
CID 64691796
2-(3-chloro-4-fluorophenyl)sulfonylcyclopentane-1-carbonitrile
CID 64691826
N-ethyl-2-(4-nitrophenyl)sulfonylcyclohexan-1-amine
CID 64645323
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
[(1S,2S)-2-methoxycyclopentyl] 4-nitrobenzenesulfonate
CID 150313419
[(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate
CID 23262625
N-(2,6-dimethylpiperidin-1-ium-1-yl)-4-nitrobenzenesulfonamide
CID 4094615
(2-methoxycyclopentyl) 4-nitrobenzenesulfonate
CID 175123740

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfonylcyclopentane-1-carbonitrile?
The IUPAC name of 2-(4-nitrophenyl)sulfonylcyclopentane-1-carbonitrile (CID 64692024) is 2-(4-nitrophenyl)sulfonylcyclopentane-1-carbonitrile.
What is the SMILES notation for 2-(4-nitrophenyl)sulfonylcyclopentane-1-carbonitrile?
The canonical SMILES for 2-(4-nitrophenyl)sulfonylcyclopentane-1-carbonitrile is N#CC1CCCC1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfonylcyclopentane-1-carbonitrile?
The InChIKey is FRUBPFAGXFXFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c13-8-9-2-1-3-12(9)19(17,18)11-6-4-10(5-7-11)14(15)16/h4-7,9,12H,1-3H2.
What are the key properties of 2-(4-nitrophenyl)sulfonylcyclopentane-1-carbonitrile?
2-(4-nitrophenyl)sulfonylcyclopentane-1-carbonitrile has a molecular weight of 280.31 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfonylcyclopentane-1-carbonitrile is sourced from PubChem (CID 64692024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).