2-[(1-ethylcyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile

C13H16N4O2 — CID 103764880

IUPAC2-[(1-ethylcyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile
SMILESCCC1(CNc2nccc(C#N)c2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H16N4O2/c1-2-13(5-3-6-13)9-16-12-11(17(18)19)10(8-14)4-7-15-12/h4,7H,2-3,5-6,9H2,1H3,(H,15,16)
InChIKeyNIUBSOOVDBFZAR-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.85
Rot. Bonds5

About 2-[(1-ethylcyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile

2-[(1-ethylcyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile (PubChem CID 103764880) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[(1-ethylcyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(1-ethylcyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile
PubChem CID103764880
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-[(1-ethylcyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile
SMILESCCC1(CNc2nccc(C#N)c2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H16N4O2/c1-2-13(5-3-6-13)9-16-12-11(17(18)19)10(8-14)4-7-15-12/h4,7H,2-3,5-6,9H2,1H3,(H,15,16)
InChIKeyNIUBSOOVDBFZAR-UHFFFAOYSA-N
XLogP2.85
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.85
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylcyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[(1-ethylcyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile (CID 103764880) is 2-[(1-ethylcyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[(1-ethylcyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[(1-ethylcyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile is CCC1(CNc2nccc(C#N)c2[N+](=O)[O-])CCC1.
What is the InChIKey of 2-[(1-ethylcyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile?
The InChIKey is NIUBSOOVDBFZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-2-13(5-3-6-13)9-16-12-11(17(18)19)10(8-14)4-7-15-12/h4,7H,2-3,5-6,9H2,1H3,(H,15,16).
What are the key properties of 2-[(1-ethylcyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile?
2-[(1-ethylcyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile has a molecular weight of 260.30 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylcyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 103764880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).