2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile

C12H14N2O3 — CID 115501745

IUPAC2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile
SMILESCCC(c1ccc([N+](=O)[O-])cc1C#N)C(C)O
InChIInChI=1S/C12H14N2O3/c1-3-11(8(2)15)12-5-4-10(14(16)17)6-9(12)7-13/h4-6,8,11,15H,3H2,1-2H3
InChIKeyXDFKLXRYUPIWMD-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.34
Rot. Bonds4

About 2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile

2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile (PubChem CID 115501745) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile
PubChem CID115501745
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile
SMILESCCC(c1ccc([N+](=O)[O-])cc1C#N)C(C)O
InChIInChI=1S/C12H14N2O3/c1-3-11(8(2)15)12-5-4-10(14(16)17)6-9(12)7-13/h4-6,8,11,15H,3H2,1-2H3
InChIKeyXDFKLXRYUPIWMD-UHFFFAOYSA-N
XLogP2.34
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.34
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'}

Analyze 2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-(2-chloro-4-nitrophenyl)pentan-2-ol
CID 55162265
3-(2-fluoro-4-nitrophenyl)pentan-2-ol
CID 63201531
2-(3-aminobutan-2-yl)-5-nitrobenzonitrile
CID 115501705
2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile
CID 171870872
2-(2-bromopropyl)-5-nitrobenzonitrile
CID 115501767
N-methyl-3-(2-methyl-4-nitrophenyl)pentan-2-amine
CID 63200824
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide
CID 61174424
2-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181
2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene
CID 63202945
2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile
CID 64539801
3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine
CID 63200584
2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile
CID 7159064

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile?
The IUPAC name of 2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile (CID 115501745) is 2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile is CCC(c1ccc([N+](=O)[O-])cc1C#N)C(C)O.
What is the InChIKey of 2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile?
The InChIKey is XDFKLXRYUPIWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-11(8(2)15)12-5-4-10(14(16)17)6-9(12)7-13/h4-6,8,11,15H,3H2,1-2H3.
What are the key properties of 2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile?
2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile has a molecular weight of 234.25 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile is sourced from PubChem (CID 115501745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).