2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile

C11H14N4O3 — CID 113240568

IUPAC2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile
SMILESCCC(CCO)Nc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H14N4O3/c1-2-9(3-4-16)14-11-8(6-12)5-10(7-13-11)15(17)18/h5,7,9,16H,2-4H2,1H3,(H,13,14)
InChIKeyZZZSUIBHOULVDF-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.43
Rot. Bonds6

About 2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile

2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile (PubChem CID 113240568) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile
PubChem CID113240568
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile
SMILESCCC(CCO)Nc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H14N4O3/c1-2-9(3-4-16)14-11-8(6-12)5-10(7-13-11)15(17)18/h5,7,9,16H,2-4H2,1H3,(H,13,14)
InChIKeyZZZSUIBHOULVDF-UHFFFAOYSA-N
XLogP1.43
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.43
H-Bond Donors ≤ 52
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

5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile
CID 60678708
2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 115657892
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106350790
2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carboxylic acid
CID 114046856
2-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79535054
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-nitropyridine-3-carbonitrile
CID 62099704
2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile
CID 55037209
N-hexan-3-yl-3-methyl-5-nitropyridin-2-amine
CID 62476877
3-[(5-chloro-3-nitro-2-pyridinyl)amino]pentan-1-ol
CID 115747035
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726
2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile
CID 103858554
2-(2-aminopropylamino)-5-nitropyridine-3-carbonitrile
CID 63732552

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile (CID 113240568) is 2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile is CCC(CCO)Nc1ncc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile?
The InChIKey is ZZZSUIBHOULVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-2-9(3-4-16)14-11-8(6-12)5-10(7-13-11)15(17)18/h5,7,9,16H,2-4H2,1H3,(H,13,14).
What are the key properties of 2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile?
2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile has a molecular weight of 250.26 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 113240568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).