3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile

C12H14N4O3 — CID 103472104

IUPAC3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile
SMILESCC(Nc1ccc([N+](=O)[O-])c(C#N)n1)C1CCOC1
InChIInChI=1S/C12H14N4O3/c1-8(9-4-5-19-7-9)14-12-3-2-11(16(17)18)10(6-13)15-12/h2-3,8-9H,4-5,7H2,1H3,(H,14,15)
InChIKeyONZGVJGKSROWGK-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.70
Rot. Bonds4

About 3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile

3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile (PubChem CID 103472104) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile
PubChem CID103472104
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile
SMILESCC(Nc1ccc([N+](=O)[O-])c(C#N)n1)C1CCOC1
InChIInChI=1S/C12H14N4O3/c1-8(9-4-5-19-7-9)14-12-3-2-11(16(17)18)10(6-13)15-12/h2-3,8-9H,4-5,7H2,1H3,(H,14,15)
InChIKeyONZGVJGKSROWGK-UHFFFAOYSA-N
XLogP1.70
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.70
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

5-nitro-N-[1-(oxolan-3-yl)ethyl]pyridin-2-amine
CID 113243988
6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile
CID 103471695
5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113483482
6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile
CID 103472001
4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113350229
3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115886075
N-(1-cyclopropylethyl)-6-methyl-5-nitropyridin-2-amine
CID 80718382
6-[1-(4-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471487
3-nitro-6-[(2-propan-2-ylcyclohexyl)amino]pyridine-2-carbonitrile
CID 103471906
6-[1-(4-bromophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471465
6-[1-(4-chlorophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471463
6-N-(1-cyclopentylethyl)-3-nitropyridine-2,6-diamine
CID 79815469

Frequently Asked Questions

What is the IUPAC name of 3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile?
The IUPAC name of 3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile (CID 103472104) is 3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile.
What is the SMILES notation for 3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile?
The canonical SMILES for 3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile is CC(Nc1ccc([N+](=O)[O-])c(C#N)n1)C1CCOC1.
What is the InChIKey of 3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile?
The InChIKey is ONZGVJGKSROWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-8(9-4-5-19-7-9)14-12-3-2-11(16(17)18)10(6-13)15-12/h2-3,8-9H,4-5,7H2,1H3,(H,14,15).
What are the key properties of 3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile?
3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile has a molecular weight of 262.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile is sourced from PubChem (CID 103472104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).