N-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine

C13H15N3O2S — CID 78993099

IUPACN-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine
SMILESCC(C)(CNc1ccc([N+](=O)[O-])nc1)c1cccs1
InChIInChI=1S/C13H15N3O2S/c1-13(2,11-4-3-7-19-11)9-15-10-5-6-12(14-8-10)16(17)18/h3-8,15H,9H2,1-2H3
InChIKeyHMNMXMPWGZHWBT-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.44
Rot. Bonds5

About N-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine

N-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine (PubChem CID 78993099) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine.

Molecular Properties

Compound NameN-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine
PubChem CID78993099
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine
SMILESCC(C)(CNc1ccc([N+](=O)[O-])nc1)c1cccs1
InChIInChI=1S/C13H15N3O2S/c1-13(2,11-4-3-7-19-11)9-15-10-5-6-12(14-8-10)16(17)18/h3-8,15H,9H2,1-2H3
InChIKeyHMNMXMPWGZHWBT-UHFFFAOYSA-N
XLogP3.44
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine?
The IUPAC name of N-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine (CID 78993099) is N-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine.
What is the SMILES notation for N-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine?
The canonical SMILES for N-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine is CC(C)(CNc1ccc([N+](=O)[O-])nc1)c1cccs1.
What is the InChIKey of N-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine?
The InChIKey is HMNMXMPWGZHWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-13(2,11-4-3-7-19-11)9-15-10-5-6-12(14-8-10)16(17)18/h3-8,15H,9H2,1-2H3.
What are the key properties of N-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine?
N-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine has a molecular weight of 277.35 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine is sourced from PubChem (CID 78993099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).