1-nitro-4-phenylpentan-2-ol

C11H15NO3 — CID 121216644

IUPAC1-nitro-4-phenylpentan-2-ol
SMILESCC(CC(O)C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C11H15NO3/c1-9(7-11(13)8-12(14)15)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3
InChIKeyFCDWYKTYZGRWON-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.82
Rot. Bonds5

About 1-nitro-4-phenylpentan-2-ol

1-nitro-4-phenylpentan-2-ol (PubChem CID 121216644) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 1-nitro-4-phenylpentan-2-ol.

Molecular Properties

Compound Name1-nitro-4-phenylpentan-2-ol
PubChem CID121216644
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name1-nitro-4-phenylpentan-2-ol
SMILESCC(CC(O)C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C11H15NO3/c1-9(7-11(13)8-12(14)15)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3
InChIKeyFCDWYKTYZGRWON-UHFFFAOYSA-N
XLogP1.82
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-nitro-4-phenylpentan-2-ol 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

(2R,3R)-1-nitro-3-phenylbutan-2-ol
CID 102161516
(4R)-2-methyl-6-phenylheptan-4-ol
CID 135043417
(2-nitro-1-phenylethyl)benzene
CID 11521460
3-phenylbutane-1,1-diol
CID 18417931
1-(methylamino)-4-phenylpentan-2-ol
CID 62773320
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
nitric acid;1-phenylethanol
CID 67855225
(1S,2S)-1-nitro-2-phenylethane-1,2-diol
CID 101193142
6-methyl-2-phenylnonan-4-ol
CID 65150012
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
benzene;nitro(phenyl)methanol
CID 174698323
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-phenylpentan-2-ol?
The IUPAC name of 1-nitro-4-phenylpentan-2-ol (CID 121216644) is 1-nitro-4-phenylpentan-2-ol.
What is the SMILES notation for 1-nitro-4-phenylpentan-2-ol?
The canonical SMILES for 1-nitro-4-phenylpentan-2-ol is CC(CC(O)C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 1-nitro-4-phenylpentan-2-ol?
The InChIKey is FCDWYKTYZGRWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-9(7-11(13)8-12(14)15)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3.
What are the key properties of 1-nitro-4-phenylpentan-2-ol?
1-nitro-4-phenylpentan-2-ol has a molecular weight of 209.24 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-phenylpentan-2-ol is sourced from PubChem (CID 121216644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).