N-(3-ethylsulfanylcyclopentyl)-5-nitropyridin-2-amine

C12H17N3O2S — CID 113244226

IUPACN-(3-ethylsulfanylcyclopentyl)-5-nitropyridin-2-amine
SMILESCCSC1CCC(Nc2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C12H17N3O2S/c1-2-18-11-5-3-9(7-11)14-12-6-4-10(8-13-12)15(16)17/h4,6,8-9,11H,2-3,5,7H2,1H3,(H,13,14)
InChIKeyCCQNZSIFSSMFDZ-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.08
Rot. Bonds5

About N-(3-ethylsulfanylcyclopentyl)-5-nitropyridin-2-amine

N-(3-ethylsulfanylcyclopentyl)-5-nitropyridin-2-amine (PubChem CID 113244226) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-(3-ethylsulfanylcyclopentyl)-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(3-ethylsulfanylcyclopentyl)-5-nitropyridin-2-amine
PubChem CID113244226
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-(3-ethylsulfanylcyclopentyl)-5-nitropyridin-2-amine
SMILESCCSC1CCC(Nc2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C12H17N3O2S/c1-2-18-11-5-3-9(7-11)14-12-6-4-10(8-13-12)15(16)17/h4,6,8-9,11H,2-3,5,7H2,1H3,(H,13,14)
InChIKeyCCQNZSIFSSMFDZ-UHFFFAOYSA-N
XLogP3.08
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.08
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

6-chloro-N-(3-ethylsulfanylcyclopentyl)-4-nitropyridin-2-amine
CID 103888843
5-bromo-N-(3-ethylsulfanylcyclopentyl)pyridin-2-amine
CID 103704828
3-ethylsulfanyl-N-[1-(4-nitrophenyl)ethyl]cyclopentan-1-amine
CID 103734615
4-N-(5-nitro-2-pyridinyl)cyclohexane-1,4-diamine
CID 22591359
5-nitro-N-(1-propylpiperidin-4-yl)pyridin-2-amine
CID 60667091
N-(3-ethylsulfanylcyclopentyl)-4-methyl-3-nitropyridin-2-amine
CID 103704813
N-methyl-4-[(5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide
CID 47470181
N-(2-methylcyclopropyl)-5-nitropyridin-2-amine
CID 62397740
5-nitro-N-(1-propylsulfonylpiperidin-4-yl)pyridin-2-amine
CID 47053949
N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine
CID 113336591
N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline
CID 107302339
N-(3-ethylsulfanylcyclopentyl)-2-methylpyrimidin-4-amine
CID 103704839

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanylcyclopentyl)-5-nitropyridin-2-amine?
The IUPAC name of N-(3-ethylsulfanylcyclopentyl)-5-nitropyridin-2-amine (CID 113244226) is N-(3-ethylsulfanylcyclopentyl)-5-nitropyridin-2-amine.
What is the SMILES notation for N-(3-ethylsulfanylcyclopentyl)-5-nitropyridin-2-amine?
The canonical SMILES for N-(3-ethylsulfanylcyclopentyl)-5-nitropyridin-2-amine is CCSC1CCC(Nc2ccc([N+](=O)[O-])cn2)C1.
What is the InChIKey of N-(3-ethylsulfanylcyclopentyl)-5-nitropyridin-2-amine?
The InChIKey is CCQNZSIFSSMFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-2-18-11-5-3-9(7-11)14-12-6-4-10(8-13-12)15(16)17/h4,6,8-9,11H,2-3,5,7H2,1H3,(H,13,14).
What are the key properties of N-(3-ethylsulfanylcyclopentyl)-5-nitropyridin-2-amine?
N-(3-ethylsulfanylcyclopentyl)-5-nitropyridin-2-amine has a molecular weight of 267.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanylcyclopentyl)-5-nitropyridin-2-amine is sourced from PubChem (CID 113244226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).