6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carbonitrile

C11H12N4O4 — CID 103471345

IUPAC6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cnc(NCC2COCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O4/c12-4-8-3-10(15(16)17)11(13-5-8)14-6-9-7-18-1-2-19-9/h3,5,9H,1-2,6-7H2,(H,13,14)
InChIKeyDECNGQGREOROLK-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.69
Rot. Bonds4

About 6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carbonitrile

6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carbonitrile (PubChem CID 103471345) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carbonitrile
PubChem CID103471345
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cnc(NCC2COCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O4/c12-4-8-3-10(15(16)17)11(13-5-8)14-6-9-7-18-1-2-19-9/h3,5,9H,1-2,6-7H2,(H,13,14)
InChIKeyDECNGQGREOROLK-UHFFFAOYSA-N
XLogP0.69
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile
CID 170428144
6-(morpholin-3-ylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103549150
6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid
CID 81438444
6-(cyclobutylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471221
5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile
CID 103472056
6-[(1-cyanocyclopropyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 170427998
3-(1,4-dioxan-2-ylmethylamino)pyridazine-4-carbonitrile
CID 80510404
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
6-(3-cyclopentylpropylamino)-5-nitropyridine-3-carbonitrile
CID 106013027
N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline
CID 93423975
N-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine
CID 103964000
6-[2-(1-methylpiperidin-4-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472122

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carbonitrile (CID 103471345) is 6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carbonitrile is N#Cc1cnc(NCC2COCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carbonitrile?
The InChIKey is DECNGQGREOROLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c12-4-8-3-10(15(16)17)11(13-5-8)14-6-9-7-18-1-2-19-9/h3,5,9H,1-2,6-7H2,(H,13,14).
What are the key properties of 6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carbonitrile?
6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carbonitrile has a molecular weight of 264.24 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103471345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).