2-(2-nitrophenyl)sulfinylcyclopentane-1-carbonitrile

C12H12N2O3S — CID 64690910

IUPAC2-(2-nitrophenyl)sulfinylcyclopentane-1-carbonitrile
SMILESN#CC1CCCC1S(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O3S/c13-8-9-4-3-7-11(9)18(17)12-6-2-1-5-10(12)14(15)16/h1-2,5-6,9,11H,3-4,7H2
InChIKeyPWGQRHLOOVUIKJ-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.39
Rot. Bonds3

About 2-(2-nitrophenyl)sulfinylcyclopentane-1-carbonitrile

2-(2-nitrophenyl)sulfinylcyclopentane-1-carbonitrile (PubChem CID 64690910) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-(2-nitrophenyl)sulfinylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-nitrophenyl)sulfinylcyclopentane-1-carbonitrile
PubChem CID64690910
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-(2-nitrophenyl)sulfinylcyclopentane-1-carbonitrile
SMILESN#CC1CCCC1S(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O3S/c13-8-9-4-3-7-11(9)18(17)12-6-2-1-5-10(12)14(15)16/h1-2,5-6,9,11H,3-4,7H2
InChIKeyPWGQRHLOOVUIKJ-UHFFFAOYSA-N
XLogP2.39
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.39
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'}

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Related Compounds

2-(4-methylsulfonylphenyl)sulfinylcyclopentane-1-carbonitrile
CID 64697763
N-(2-cyanocyclopentyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62963451
N,4-dimethyl-2-(2-nitrophenyl)sulfinylcyclohexan-1-amine
CID 64653335
2-(2,5-dichlorophenyl)sulfinylcyclohexane-1-carbonitrile
CID 64690873
2-(3-chlorophenyl)sulfinylcycloheptane-1-carbonitrile
CID 64690847
trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile
CID 96525958
2-(3-chloro-4-fluorophenyl)sulfinylcyclopentane-1-carbonitrile
CID 115477472
potassium;hydride;2-nitrobenzenesulfinic acid
CID 173256156
sodium;hydride;2-nitrobenzenesulfinic acid
CID 132648001
acetonitrile;1,2-dinitrobenzene
CID 174895848
1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine
CID 171272628
1-[(R)-chloromethylsulfinyl]-2-nitrobenzene
CID 139084527

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)sulfinylcyclopentane-1-carbonitrile?
The IUPAC name of 2-(2-nitrophenyl)sulfinylcyclopentane-1-carbonitrile (CID 64690910) is 2-(2-nitrophenyl)sulfinylcyclopentane-1-carbonitrile.
What is the SMILES notation for 2-(2-nitrophenyl)sulfinylcyclopentane-1-carbonitrile?
The canonical SMILES for 2-(2-nitrophenyl)sulfinylcyclopentane-1-carbonitrile is N#CC1CCCC1S(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)sulfinylcyclopentane-1-carbonitrile?
The InChIKey is PWGQRHLOOVUIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c13-8-9-4-3-7-11(9)18(17)12-6-2-1-5-10(12)14(15)16/h1-2,5-6,9,11H,3-4,7H2.
What are the key properties of 2-(2-nitrophenyl)sulfinylcyclopentane-1-carbonitrile?
2-(2-nitrophenyl)sulfinylcyclopentane-1-carbonitrile has a molecular weight of 264.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)sulfinylcyclopentane-1-carbonitrile is sourced from PubChem (CID 64690910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).