2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile

C12H12N4O2 — CID 115657892

IUPAC2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile
SMILESC#CCC(CC)Nc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H12N4O2/c1-3-5-10(4-2)15-12-9(7-13)6-11(8-14-12)16(17)18/h1,6,8,10H,4-5H2,2H3,(H,14,15)
InChIKeyZMOZBRCRERXUQO-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.08
Rot. Bonds5

About 2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile

2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile (PubChem CID 115657892) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile
PubChem CID115657892
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile
SMILESC#CCC(CC)Nc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H12N4O2/c1-3-5-10(4-2)15-12-9(7-13)6-11(8-14-12)16(17)18/h1,6,8,10H,4-5H2,2H3,(H,14,15)
InChIKeyZMOZBRCRERXUQO-UHFFFAOYSA-N
XLogP2.08
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.08
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile
CID 60678708
3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine
CID 115677572
2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 113240568
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-nitropyridine-3-carbonitrile
CID 62099704
2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile
CID 55037209
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726
3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine
CID 104576433
2-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79535054
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106350790
2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile
CID 102913997
2-(2-aminopropylamino)-5-nitropyridine-3-carbonitrile
CID 63732552
2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline
CID 106891685

Frequently Asked Questions

What is the IUPAC name of 2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile (CID 115657892) is 2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile is C#CCC(CC)Nc1ncc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile?
The InChIKey is ZMOZBRCRERXUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-3-5-10(4-2)15-12-9(7-13)6-11(8-14-12)16(17)18/h1,6,8,10H,4-5H2,2H3,(H,14,15).
What are the key properties of 2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile?
2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile has a molecular weight of 244.25 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 115657892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).