2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile

C13H16N2O3 — CID 115501747

IUPAC2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile
SMILESCC(C)(C)C(O)Cc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H16N2O3/c1-13(2,3)12(16)7-9-4-5-11(15(17)18)6-10(9)8-14/h4-6,12,16H,7H2,1-3H3
InChIKeyWYAZOMAQVWLCGJ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.42
Rot. Bonds3

About 2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile

2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile (PubChem CID 115501747) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile
PubChem CID115501747
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile
SMILESCC(C)(C)C(O)Cc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H16N2O3/c1-13(2,3)12(16)7-9-4-5-11(15(17)18)6-10(9)8-14/h4-6,12,16H,7H2,1-3H3
InChIKeyWYAZOMAQVWLCGJ-UHFFFAOYSA-N
XLogP2.42
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-bromopropyl)-5-nitrobenzonitrile
CID 115501767
methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate
CID 171238149
1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol
CID 66223299
2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile
CID 115501754
2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile
CID 115501697
2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile
CID 115501698
2-ethyl-4-nitrobenzonitrile
CID 67236310
1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol
CID 66093104
2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile
CID 115501745
2-cyano-4-nitrophenolate
CID 15373227
3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 115426279
2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile
CID 64539801

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile?
The IUPAC name of 2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile (CID 115501747) is 2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile is CC(C)(C)C(O)Cc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile?
The InChIKey is WYAZOMAQVWLCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-13(2,3)12(16)7-9-4-5-11(15(17)18)6-10(9)8-14/h4-6,12,16H,7H2,1-3H3.
What are the key properties of 2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile?
2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile has a molecular weight of 248.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile is sourced from PubChem (CID 115501747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).