1-amino-2-[2-(4-nitrophenyl)sulfanylethyl]cyclopentane-1-carbonitrile

C14H17N3O2S — CID 79576932

IUPAC1-amino-2-[2-(4-nitrophenyl)sulfanylethyl]cyclopentane-1-carbonitrile
SMILESN#CC1(N)CCCC1CCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O2S/c15-10-14(16)8-1-2-11(14)7-9-20-13-5-3-12(4-6-13)17(18)19/h3-6,11H,1-2,7-9,16H2
InChIKeyXCHHEZVQFIGCPD-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.10
Rot. Bonds5

About 1-amino-2-[2-(4-nitrophenyl)sulfanylethyl]cyclopentane-1-carbonitrile

1-amino-2-[2-(4-nitrophenyl)sulfanylethyl]cyclopentane-1-carbonitrile (PubChem CID 79576932) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-amino-2-[2-(4-nitrophenyl)sulfanylethyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-amino-2-[2-(4-nitrophenyl)sulfanylethyl]cyclopentane-1-carbonitrile
PubChem CID79576932
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-amino-2-[2-(4-nitrophenyl)sulfanylethyl]cyclopentane-1-carbonitrile
SMILESN#CC1(N)CCCC1CCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O2S/c15-10-14(16)8-1-2-11(14)7-9-20-13-5-3-12(4-6-13)17(18)19/h3-6,11H,1-2,7-9,16H2
InChIKeyXCHHEZVQFIGCPD-UHFFFAOYSA-N
XLogP3.10
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
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

1-amino-2-(2-pyrimidin-4-ylsulfanylethyl)cyclopentane-1-carbonitrile
CID 79577713
1-amino-2-[2-(2-nitrophenoxy)ethyl]cyclopentane-1-carbonitrile
CID 79576014
1-amino-2-[2-(2-fluorophenyl)sulfanylethyl]cyclopentane-1-carbonitrile
CID 79578023
1-amino-2-[2-(5-methyl-2-nitrophenoxy)ethyl]cyclopentane-1-carbonitrile
CID 79576682
1-amino-2-[2-[(5-chloro-2-pyridinyl)sulfanyl]ethyl]cyclopentane-1-carbonitrile
CID 79576047
1-amino-2-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile
CID 79577403
1-amino-2-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile
CID 79577257
1-amino-2-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethyl]cyclopentane-1-carbonitrile
CID 102925665
3-[2-(4-nitrophenyl)sulfanylethyl]azetidine
CID 107391956
1-(cyclopropylmethylsulfanyl)-4-nitrobenzene
CID 68698105
1-amino-2-[2-(4-propan-2-ylphenoxy)ethyl]cyclopentane-1-carbonitrile
CID 79576891
1-amino-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]cyclopentane-1-carbonitrile
CID 79573697

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[2-(4-nitrophenyl)sulfanylethyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-amino-2-[2-(4-nitrophenyl)sulfanylethyl]cyclopentane-1-carbonitrile (CID 79576932) is 1-amino-2-[2-(4-nitrophenyl)sulfanylethyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-amino-2-[2-(4-nitrophenyl)sulfanylethyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-amino-2-[2-(4-nitrophenyl)sulfanylethyl]cyclopentane-1-carbonitrile is N#CC1(N)CCCC1CCSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-amino-2-[2-(4-nitrophenyl)sulfanylethyl]cyclopentane-1-carbonitrile?
The InChIKey is XCHHEZVQFIGCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c15-10-14(16)8-1-2-11(14)7-9-20-13-5-3-12(4-6-13)17(18)19/h3-6,11H,1-2,7-9,16H2.
What are the key properties of 1-amino-2-[2-(4-nitrophenyl)sulfanylethyl]cyclopentane-1-carbonitrile?
1-amino-2-[2-(4-nitrophenyl)sulfanylethyl]cyclopentane-1-carbonitrile has a molecular weight of 291.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[2-(4-nitrophenyl)sulfanylethyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 79576932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).