6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile

C13H16N4O2 — CID 103471695

IUPAC6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile
SMILESCCC(CC1CC1)Nc1ccc([N+](=O)[O-])c(C#N)n1
InChIInChI=1S/C13H16N4O2/c1-2-10(7-9-3-4-9)15-13-6-5-12(17(18)19)11(8-14)16-13/h5-6,9-10H,2-4,7H2,1H3,(H,15,16)
InChIKeyGCPQXEJADTUPLZ-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.85
Rot. Bonds6

About 6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile

6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile (PubChem CID 103471695) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile
PubChem CID103471695
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile
SMILESCCC(CC1CC1)Nc1ccc([N+](=O)[O-])c(C#N)n1
InChIInChI=1S/C13H16N4O2/c1-2-10(7-9-3-4-9)15-13-6-5-12(17(18)19)11(8-14)16-13/h5-6,9-10H,2-4,7H2,1H3,(H,15,16)
InChIKeyGCPQXEJADTUPLZ-UHFFFAOYSA-N
XLogP2.85
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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'}

Analyze 6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile (CID 103471695) is 6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile is CCC(CC1CC1)Nc1ccc([N+](=O)[O-])c(C#N)n1.
What is the InChIKey of 6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile?
The InChIKey is GCPQXEJADTUPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-2-10(7-9-3-4-9)15-13-6-5-12(17(18)19)11(8-14)16-13/h5-6,9-10H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile?
6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile has a molecular weight of 260.30 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103471695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).