2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-5-nitropyridine-3-carbonitrile

C14H14N4O2S — CID 78963068

IUPAC2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-5-nitropyridine-3-carbonitrile
SMILESCC(C)(CNc1ncc([N+](=O)[O-])cc1C#N)c1cccs1
InChIInChI=1S/C14H14N4O2S/c1-14(2,12-4-3-5-21-12)9-17-13-10(7-15)6-11(8-16-13)18(19)20/h3-6,8H,9H2,1-2H3,(H,16,17)
InChIKeyZANPXGCYZHLHDC-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.31
Rot. Bonds5

About 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-5-nitropyridine-3-carbonitrile

2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-5-nitropyridine-3-carbonitrile (PubChem CID 78963068) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-5-nitropyridine-3-carbonitrile
PubChem CID78963068
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-5-nitropyridine-3-carbonitrile
SMILESCC(C)(CNc1ncc([N+](=O)[O-])cc1C#N)c1cccs1
InChIInChI=1S/C14H14N4O2S/c1-14(2,12-4-3-5-21-12)9-17-13-10(7-15)6-11(8-16-13)18(19)20/h3-6,8H,9H2,1-2H3,(H,16,17)
InChIKeyZANPXGCYZHLHDC-UHFFFAOYSA-N
XLogP3.31
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-nitropyridine-4-carbonitrile
CID 80712424
1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine
CID 80526095
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726
N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitro-1,3-thiazol-2-amine
CID 102770946
5-nitro-2-(1,3-thiazol-5-ylmethylamino)pyridine-3-carbonitrile
CID 113428816
N-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine
CID 78993099
6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 78963058
2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile
CID 115620988
2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile
CID 102913997
2-(2-aminopropylamino)-5-nitropyridine-3-carbonitrile
CID 63732552
2-[(4-cyanophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60964527
2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile
CID 60677777

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-5-nitropyridine-3-carbonitrile (CID 78963068) is 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-5-nitropyridine-3-carbonitrile is CC(C)(CNc1ncc([N+](=O)[O-])cc1C#N)c1cccs1.
What is the InChIKey of 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-5-nitropyridine-3-carbonitrile?
The InChIKey is ZANPXGCYZHLHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-14(2,12-4-3-5-21-12)9-17-13-10(7-15)6-11(8-16-13)18(19)20/h3-6,8H,9H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-5-nitropyridine-3-carbonitrile?
2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-5-nitropyridine-3-carbonitrile has a molecular weight of 302.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 78963068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).