3-nitro-2-[(2-pentan-3-yloxan-4-yl)amino]pyridine-4-carbonitrile

C16H22N4O3 — CID 133441647

IUPAC3-nitro-2-[(2-pentan-3-yloxan-4-yl)amino]pyridine-4-carbonitrile
SMILESCCC(CC)C1CC(Nc2nccc(C#N)c2[N+](=O)[O-])CCO1
InChIInChI=1S/C16H22N4O3/c1-3-11(4-2)14-9-13(6-8-23-14)19-16-15(20(21)22)12(10-17)5-7-18-16/h5,7,11,13-14H,3-4,6,8-9H2,1-2H3,(H,18,19)
InChIKeyRNKMTVDIMORDJG-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.26
Rot. Bonds6

About 3-nitro-2-[(2-pentan-3-yloxan-4-yl)amino]pyridine-4-carbonitrile

3-nitro-2-[(2-pentan-3-yloxan-4-yl)amino]pyridine-4-carbonitrile (PubChem CID 133441647) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-nitro-2-[(2-pentan-3-yloxan-4-yl)amino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-nitro-2-[(2-pentan-3-yloxan-4-yl)amino]pyridine-4-carbonitrile
PubChem CID133441647
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name3-nitro-2-[(2-pentan-3-yloxan-4-yl)amino]pyridine-4-carbonitrile
SMILESCCC(CC)C1CC(Nc2nccc(C#N)c2[N+](=O)[O-])CCO1
InChIInChI=1S/C16H22N4O3/c1-3-11(4-2)14-9-13(6-8-23-14)19-16-15(20(21)22)12(10-17)5-7-18-16/h5,7,11,13-14H,3-4,6,8-9H2,1-2H3,(H,18,19)
InChIKeyRNKMTVDIMORDJG-UHFFFAOYSA-N
XLogP3.26
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.26
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-(cyclobutylamino)-3-nitropyridine-4-carbonitrile
CID 80712109
2-[(1-ethylpiperidin-3-yl)amino]-3-nitropyridine-4-carbonitrile
CID 80719136
3-nitro-2-(thiolan-3-ylamino)pyridine-4-carbonitrile
CID 103764758
3-nitro-2-(pyrrolidin-3-ylamino)pyridine-4-carbonitrile
CID 82813443
1-ethyl-3-[(2-pentan-3-yloxan-4-yl)amino]pyrazin-2-one
CID 133439346
6-methyl-5-nitro-N-(2-pentan-3-yloxan-4-yl)pyridin-2-amine
CID 133440404
2-[(2-pentan-3-yloxan-4-yl)amino]pyridine-3-sulfonamide
CID 133440405
2-[(2-aminocyclopropyl)amino]-3-nitropyridine-4-carbonitrile
CID 82812926
2-[(2,4-dimethylcyclohexyl)amino]-3-nitropyridine-4-carbonitrile
CID 80711391
5-nitro-2-N-(2-pentan-3-yloxan-4-yl)pyrimidine-2,4-diamine
CID 133441656
5-methyl-N-(2-pentan-3-yloxan-4-yl)pyrimidin-2-amine
CID 133461839
2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[(2-pentan-3-yloxan-4-yl)amino]pyridine-4-carbonitrile?
The IUPAC name of 3-nitro-2-[(2-pentan-3-yloxan-4-yl)amino]pyridine-4-carbonitrile (CID 133441647) is 3-nitro-2-[(2-pentan-3-yloxan-4-yl)amino]pyridine-4-carbonitrile.
What is the SMILES notation for 3-nitro-2-[(2-pentan-3-yloxan-4-yl)amino]pyridine-4-carbonitrile?
The canonical SMILES for 3-nitro-2-[(2-pentan-3-yloxan-4-yl)amino]pyridine-4-carbonitrile is CCC(CC)C1CC(Nc2nccc(C#N)c2[N+](=O)[O-])CCO1.
What is the InChIKey of 3-nitro-2-[(2-pentan-3-yloxan-4-yl)amino]pyridine-4-carbonitrile?
The InChIKey is RNKMTVDIMORDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-3-11(4-2)14-9-13(6-8-23-14)19-16-15(20(21)22)12(10-17)5-7-18-16/h5,7,11,13-14H,3-4,6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-nitro-2-[(2-pentan-3-yloxan-4-yl)amino]pyridine-4-carbonitrile?
3-nitro-2-[(2-pentan-3-yloxan-4-yl)amino]pyridine-4-carbonitrile has a molecular weight of 318.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[(2-pentan-3-yloxan-4-yl)amino]pyridine-4-carbonitrile is sourced from PubChem (CID 133441647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).