3-bromo-N-(2-methylsulfanylcyclopentyl)-5-nitropyridin-4-amine

C11H14BrN3O2S — CID 114121837

IUPAC3-bromo-N-(2-methylsulfanylcyclopentyl)-5-nitropyridin-4-amine
SMILESCSC1CCCC1Nc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrN3O2S/c1-18-10-4-2-3-8(10)14-11-7(12)5-13-6-9(11)15(16)17/h5-6,8,10H,2-4H2,1H3,(H,13,14)
InChIKeyMXMHLKNICJUZHZ-UHFFFAOYSA-N
MW332.22 g/mol
LogP3.45
Rot. Bonds4

About 3-bromo-N-(2-methylsulfanylcyclopentyl)-5-nitropyridin-4-amine

3-bromo-N-(2-methylsulfanylcyclopentyl)-5-nitropyridin-4-amine (PubChem CID 114121837) has the molecular formula C11H14BrN3O2S and a molecular weight of 332.22 g/mol. Its IUPAC name is 3-bromo-N-(2-methylsulfanylcyclopentyl)-5-nitropyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-(2-methylsulfanylcyclopentyl)-5-nitropyridin-4-amine
PubChem CID114121837
Molecular FormulaC11H14BrN3O2S
Molecular Weight332.22 g/mol
Exact Mass331.00
IUPAC Name3-bromo-N-(2-methylsulfanylcyclopentyl)-5-nitropyridin-4-amine
SMILESCSC1CCCC1Nc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrN3O2S/c1-18-10-4-2-3-8(10)14-11-7(12)5-13-6-9(11)15(16)17/h5-6,8,10H,2-4H2,1H3,(H,13,14)
InChIKeyMXMHLKNICJUZHZ-UHFFFAOYSA-N
XLogP3.45
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 53.45
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

3-bromo-N-(2-methylcyclopropyl)-5-nitropyridin-4-amine
CID 103877991
3-bromo-N-(2,4-dimethylcyclohexyl)-5-nitropyridin-4-amine
CID 103519381
3-bromo-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)pyridin-4-amine
CID 103519427
3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine
CID 103878152
3-bromo-5-nitro-N-(thian-4-yl)pyridin-4-amine
CID 113343669
3-bromo-N-(1,1-dioxothian-4-yl)-5-nitropyridin-4-amine
CID 103519265
3-bromo-5-nitro-N-(2-phenylcyclopropyl)pyridin-4-amine
CID 103519332
4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide
CID 103519286
4-methyl-N-(2-methylsulfanylcyclohexyl)-5-nitropyridin-2-amine
CID 103718501
4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline
CID 103703976
6-hydrazinyl-N-(2-methylsulfanylcyclopentyl)-3-nitropyridin-2-amine
CID 114122174
3-bromo-N-(1-methylcyclopentyl)-5-nitropyridin-4-amine
CID 103519296

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-methylsulfanylcyclopentyl)-5-nitropyridin-4-amine?
The IUPAC name of 3-bromo-N-(2-methylsulfanylcyclopentyl)-5-nitropyridin-4-amine (CID 114121837) is 3-bromo-N-(2-methylsulfanylcyclopentyl)-5-nitropyridin-4-amine.
What is the SMILES notation for 3-bromo-N-(2-methylsulfanylcyclopentyl)-5-nitropyridin-4-amine?
The canonical SMILES for 3-bromo-N-(2-methylsulfanylcyclopentyl)-5-nitropyridin-4-amine is CSC1CCCC1Nc1c(Br)cncc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-N-(2-methylsulfanylcyclopentyl)-5-nitropyridin-4-amine?
The InChIKey is MXMHLKNICJUZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2S/c1-18-10-4-2-3-8(10)14-11-7(12)5-13-6-9(11)15(16)17/h5-6,8,10H,2-4H2,1H3,(H,13,14).
What are the key properties of 3-bromo-N-(2-methylsulfanylcyclopentyl)-5-nitropyridin-4-amine?
3-bromo-N-(2-methylsulfanylcyclopentyl)-5-nitropyridin-4-amine has a molecular weight of 332.22 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methylsulfanylcyclopentyl)-5-nitropyridin-4-amine is sourced from PubChem (CID 114121837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).