5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile

C11H14N4O2 — CID 60678708

IUPAC5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile
SMILESCCC(CC)Nc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H14N4O2/c1-3-9(4-2)14-11-8(6-12)5-10(7-13-11)15(16)17/h5,7,9H,3-4H2,1-2H3,(H,13,14)
InChIKeyRCLGKKBXXWGOHP-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.46
Rot. Bonds5

About 5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile

5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile (PubChem CID 60678708) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile
PubChem CID60678708
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile
SMILESCCC(CC)Nc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H14N4O2/c1-3-9(4-2)14-11-8(6-12)5-10(7-13-11)15(16)17/h5,7,9H,3-4H2,1-2H3,(H,13,14)
InChIKeyRCLGKKBXXWGOHP-UHFFFAOYSA-N
XLogP2.46
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.46
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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Related Compounds

2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 113240568
2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 115657892
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-nitropyridine-3-carbonitrile
CID 62099704
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726
2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile
CID 55037209
2-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79535054
5-bromo-2-(pentan-3-ylamino)pyridine-3-carbonitrile
CID 76848522
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106350790
2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile
CID 102913997
2-(2-aminopropylamino)-5-nitropyridine-3-carbonitrile
CID 63732552
3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine
CID 115677572
N-hexan-3-yl-3-methyl-5-nitropyridin-2-amine
CID 62476877

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile?
The IUPAC name of 5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile (CID 60678708) is 5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile?
The canonical SMILES for 5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile is CCC(CC)Nc1ncc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile?
The InChIKey is RCLGKKBXXWGOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-3-9(4-2)14-11-8(6-12)5-10(7-13-11)15(16)17/h5,7,9H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile?
5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile has a molecular weight of 234.26 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 60678708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).