6-[1-(1H-imidazol-2-yl)propylamino]-5-nitropyridine-3-carbonitrile

C12H12N6O2 — CID 103472083

IUPAC6-[1-(1H-imidazol-2-yl)propylamino]-5-nitropyridine-3-carbonitrile
SMILESCCC(Nc1ncc(C#N)cc1[N+](=O)[O-])c1ncc[nH]1
InChIInChI=1S/C12H12N6O2/c1-2-9(11-14-3-4-15-11)17-12-10(18(19)20)5-8(6-13)7-16-12/h3-5,7,9H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyOBGXBOFNXVSHLP-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.15
Rot. Bonds5

About 6-[1-(1H-imidazol-2-yl)propylamino]-5-nitropyridine-3-carbonitrile

6-[1-(1H-imidazol-2-yl)propylamino]-5-nitropyridine-3-carbonitrile (PubChem CID 103472083) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 6-[1-(1H-imidazol-2-yl)propylamino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-(1H-imidazol-2-yl)propylamino]-5-nitropyridine-3-carbonitrile
PubChem CID103472083
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name6-[1-(1H-imidazol-2-yl)propylamino]-5-nitropyridine-3-carbonitrile
SMILESCCC(Nc1ncc(C#N)cc1[N+](=O)[O-])c1ncc[nH]1
InChIInChI=1S/C12H12N6O2/c1-2-9(11-14-3-4-15-11)17-12-10(18(19)20)5-8(6-13)7-16-12/h3-5,7,9H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyOBGXBOFNXVSHLP-UHFFFAOYSA-N
XLogP2.15
TPSA120.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.15
H-Bond Donors ≤ 52
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

6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile
CID 103472069
6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471860
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106158109
6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile
CID 107866246
6-(1H-imidazol-5-ylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471795
6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 103472091
6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103471472
6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103471427
3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid
CID 103470081
6-(3-butoxypropylamino)-5-nitropyridine-3-carbonitrile
CID 103472042
6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472107

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1H-imidazol-2-yl)propylamino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-[1-(1H-imidazol-2-yl)propylamino]-5-nitropyridine-3-carbonitrile (CID 103472083) is 6-[1-(1H-imidazol-2-yl)propylamino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-(1H-imidazol-2-yl)propylamino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-[1-(1H-imidazol-2-yl)propylamino]-5-nitropyridine-3-carbonitrile is CCC(Nc1ncc(C#N)cc1[N+](=O)[O-])c1ncc[nH]1.
What is the InChIKey of 6-[1-(1H-imidazol-2-yl)propylamino]-5-nitropyridine-3-carbonitrile?
The InChIKey is OBGXBOFNXVSHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c1-2-9(11-14-3-4-15-11)17-12-10(18(19)20)5-8(6-13)7-16-12/h3-5,7,9H,2H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 6-[1-(1H-imidazol-2-yl)propylamino]-5-nitropyridine-3-carbonitrile?
6-[1-(1H-imidazol-2-yl)propylamino]-5-nitropyridine-3-carbonitrile has a molecular weight of 272.27 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1H-imidazol-2-yl)propylamino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103472083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).