2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile

C13H18N4O3 — CID 106350790

IUPAC2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile
SMILESCC(C)(C)C(CCO)Nc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H18N4O3/c1-13(2,3)11(4-5-18)16-12-9(7-14)6-10(8-15-12)17(19)20/h6,8,11,18H,4-5H2,1-3H3,(H,15,16)
InChIKeyCPWZBHCDMCHUPA-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.07
Rot. Bonds5

About 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile

2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile (PubChem CID 106350790) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile
PubChem CID106350790
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile
SMILESCC(C)(C)C(CCO)Nc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H18N4O3/c1-13(2,3)11(4-5-18)16-12-9(7-14)6-10(8-15-12)17(19)20/h6,8,11,18H,4-5H2,1-3H3,(H,15,16)
InChIKeyCPWZBHCDMCHUPA-UHFFFAOYSA-N
XLogP2.07
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.07
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

2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 113240568
2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile
CID 102913997
5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile
CID 60678708
2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile
CID 103858554
2-(2-aminopropylamino)-5-nitropyridine-3-carbonitrile
CID 63732552
2-(4-hydroxypentylamino)-5-nitropyridine-3-carbonitrile
CID 107269311
3-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
CID 106097168
2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile
CID 55037209
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726
2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 115657892
3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79711129
2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile
CID 60677777

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile (CID 106350790) is 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile is CC(C)(C)C(CCO)Nc1ncc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile?
The InChIKey is CPWZBHCDMCHUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-13(2,3)11(4-5-18)16-12-9(7-14)6-10(8-15-12)17(19)20/h6,8,11,18H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile?
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile has a molecular weight of 278.31 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 106350790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).