6-chloro-N-(3-ethylsulfanylcyclopentyl)-4-nitropyridin-2-amine

C12H16ClN3O2S — CID 103888843

IUPAC6-chloro-N-(3-ethylsulfanylcyclopentyl)-4-nitropyridin-2-amine
SMILESCCSC1CCC(Nc2cc([N+](=O)[O-])cc(Cl)n2)C1
InChIInChI=1S/C12H16ClN3O2S/c1-2-19-10-4-3-8(5-10)14-12-7-9(16(17)18)6-11(13)15-12/h6-8,10H,2-5H2,1H3,(H,14,15)
InChIKeyMSTCGUDHUBWRNB-UHFFFAOYSA-N
MW301.80 g/mol
LogP3.73
Rot. Bonds5

About 6-chloro-N-(3-ethylsulfanylcyclopentyl)-4-nitropyridin-2-amine

6-chloro-N-(3-ethylsulfanylcyclopentyl)-4-nitropyridin-2-amine (PubChem CID 103888843) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is 6-chloro-N-(3-ethylsulfanylcyclopentyl)-4-nitropyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-(3-ethylsulfanylcyclopentyl)-4-nitropyridin-2-amine
PubChem CID103888843
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name6-chloro-N-(3-ethylsulfanylcyclopentyl)-4-nitropyridin-2-amine
SMILESCCSC1CCC(Nc2cc([N+](=O)[O-])cc(Cl)n2)C1
InChIInChI=1S/C12H16ClN3O2S/c1-2-19-10-4-3-8(5-10)14-12-7-9(16(17)18)6-11(13)15-12/h6-8,10H,2-5H2,1H3,(H,14,15)
InChIKeyMSTCGUDHUBWRNB-UHFFFAOYSA-N
XLogP3.73
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethylsulfanylcyclopentyl)-5-nitropyridin-2-amine
CID 113244226
6-chloro-N-(4-methylcycloheptyl)-4-nitropyridin-2-amine
CID 114101548
6-chloro-N-(2,2-diethyloxan-4-yl)-4-nitropyridin-2-amine
CID 103889061
3-ethylsulfanyl-N-[1-(4-nitrophenyl)ethyl]cyclopentan-1-amine
CID 103734615
N-(3-ethylsulfanylcyclopentyl)-2,6-dimethylpyrimidin-4-amine
CID 113244238
6-chloro-N-(2,3-dihydro-1H-inden-2-yl)-4-nitropyridin-2-amine
CID 104695824
N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline
CID 107302339
N-(3-ethylsulfanylcyclopentyl)-4-methyl-3-nitropyridin-2-amine
CID 103704813
3-[(6-chloro-4-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol
CID 104952878
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 103702417
2-[4-[(6-chloro-4-nitro-2-pyridinyl)amino]piperidin-1-yl]acetamide
CID 103888341
N-(3-ethylsulfanylcyclopentyl)-2-methylpyrimidin-4-amine
CID 103704839

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-ethylsulfanylcyclopentyl)-4-nitropyridin-2-amine?
The IUPAC name of 6-chloro-N-(3-ethylsulfanylcyclopentyl)-4-nitropyridin-2-amine (CID 103888843) is 6-chloro-N-(3-ethylsulfanylcyclopentyl)-4-nitropyridin-2-amine.
What is the SMILES notation for 6-chloro-N-(3-ethylsulfanylcyclopentyl)-4-nitropyridin-2-amine?
The canonical SMILES for 6-chloro-N-(3-ethylsulfanylcyclopentyl)-4-nitropyridin-2-amine is CCSC1CCC(Nc2cc([N+](=O)[O-])cc(Cl)n2)C1.
What is the InChIKey of 6-chloro-N-(3-ethylsulfanylcyclopentyl)-4-nitropyridin-2-amine?
The InChIKey is MSTCGUDHUBWRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c1-2-19-10-4-3-8(5-10)14-12-7-9(16(17)18)6-11(13)15-12/h6-8,10H,2-5H2,1H3,(H,14,15).
What are the key properties of 6-chloro-N-(3-ethylsulfanylcyclopentyl)-4-nitropyridin-2-amine?
6-chloro-N-(3-ethylsulfanylcyclopentyl)-4-nitropyridin-2-amine has a molecular weight of 301.80 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-ethylsulfanylcyclopentyl)-4-nitropyridin-2-amine is sourced from PubChem (CID 103888843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).