2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-nitropyridine-4-carbonitrile

C14H14N4O2S — CID 80712424

IUPAC2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-nitropyridine-4-carbonitrile
SMILESCC(C)(CNc1nccc(C#N)c1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C14H14N4O2S/c1-14(2,11-4-3-7-21-11)9-17-13-12(18(19)20)10(8-15)5-6-16-13/h3-7H,9H2,1-2H3,(H,16,17)
InChIKeyJAWDKELQYMDYPN-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.31
Rot. Bonds5

About 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-nitropyridine-4-carbonitrile

2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-nitropyridine-4-carbonitrile (PubChem CID 80712424) 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]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-nitropyridine-4-carbonitrile
PubChem CID80712424
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-nitropyridine-4-carbonitrile
SMILESCC(C)(CNc1nccc(C#N)c1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C14H14N4O2S/c1-14(2,11-4-3-7-21-11)9-17-13-12(18(19)20)10(8-15)5-6-16-13/h3-7H,9H2,1-2H3,(H,16,17)
InChIKeyJAWDKELQYMDYPN-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]-5-nitropyridine-3-carbonitrile
CID 78963068
2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile
CID 113257425
6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 78963058
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-nitropyridine-4-carbonitrile
CID 80718459
2-[(2,2-difluoro-3-hydroxypropyl)amino]-3-nitropyridine-4-carbonitrile
CID 104858403
2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile
CID 82813746
N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitro-1,3-thiazol-2-amine
CID 102770946
2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
CID 102914019
N-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine
CID 78993099
3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)pyridin-2-amine
CID 80528214
2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010
3-nitro-2-[2-[(S)-phenylsulfinyl]ethylamino]pyridine-4-carbonitrile
CID 97226162

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-nitropyridine-4-carbonitrile (CID 80712424) is 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-nitropyridine-4-carbonitrile is CC(C)(CNc1nccc(C#N)c1[N+](=O)[O-])c1cccs1.
What is the InChIKey of 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-nitropyridine-4-carbonitrile?
The InChIKey is JAWDKELQYMDYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-14(2,11-4-3-7-21-11)9-17-13-12(18(19)20)10(8-15)5-6-16-13/h3-7H,9H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-nitropyridine-4-carbonitrile?
2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-nitropyridine-4-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]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 80712424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).