12-(4-nitrophenyl)tridecan-1-ol

C19H31NO3 — CID 173362113

IUPAC12-(4-nitrophenyl)tridecan-1-ol
SMILESCC(CCCCCCCCCCCO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H31NO3/c1-17(18-12-14-19(15-13-18)20(22)23)11-9-7-5-3-2-4-6-8-10-16-21/h12-15,17,21H,2-11,16H2,1H3
InChIKeyBPPMSPHUYAWJOM-UHFFFAOYSA-N
MW321.46 g/mol
LogP5.59
Rot. Bonds13

About 12-(4-nitrophenyl)tridecan-1-ol

12-(4-nitrophenyl)tridecan-1-ol (PubChem CID 173362113) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is 12-(4-nitrophenyl)tridecan-1-ol.

Molecular Properties

Compound Name12-(4-nitrophenyl)tridecan-1-ol
PubChem CID173362113
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name12-(4-nitrophenyl)tridecan-1-ol
SMILESCC(CCCCCCCCCCCO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H31NO3/c1-17(18-12-14-19(15-13-18)20(22)23)11-9-7-5-3-2-4-6-8-10-16-21/h12-15,17,21H,2-11,16H2,1H3
InChIKeyBPPMSPHUYAWJOM-UHFFFAOYSA-N
XLogP5.59
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-(4-nitrophenyl)tridecan-1-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

1-hexan-2-yl-4-nitrobenzene
CID 57119541
2-[methyl-[2-(4-nitrophenyl)propyl]amino]ethanol
CID 156733865
2-[2-(4-nitrophenyl)propylamino]ethanol
CID 138739902
2-(4-nitrophenyl)propylphosphonic acid
CID 174308043
3-(4-nitrophenyl)butyl thiocyanate
CID 112717782
1-(1-methoxypropan-2-yl)-4-nitrobenzene
CID 86111209
2,2-dimethyl-1-(4-nitrophenyl)pentane-1,3,5-triol
CID 91158268
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277
5-(4-nitrophenyl)sulfonylpentan-1-ol
CID 54361734
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
2-(4-nitrophenyl)heptanoic acid
CID 18177956
1-(4-nitrophenyl)hexan-1-amine
CID 139623106

Frequently Asked Questions

What is the IUPAC name of 12-(4-nitrophenyl)tridecan-1-ol?
The IUPAC name of 12-(4-nitrophenyl)tridecan-1-ol (CID 173362113) is 12-(4-nitrophenyl)tridecan-1-ol.
What is the SMILES notation for 12-(4-nitrophenyl)tridecan-1-ol?
The canonical SMILES for 12-(4-nitrophenyl)tridecan-1-ol is CC(CCCCCCCCCCCO)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 12-(4-nitrophenyl)tridecan-1-ol?
The InChIKey is BPPMSPHUYAWJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-17(18-12-14-19(15-13-18)20(22)23)11-9-7-5-3-2-4-6-8-10-16-21/h12-15,17,21H,2-11,16H2,1H3.
What are the key properties of 12-(4-nitrophenyl)tridecan-1-ol?
12-(4-nitrophenyl)tridecan-1-ol has a molecular weight of 321.46 g/mol, XLogP of 5.59, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-nitrophenyl)tridecan-1-ol is sourced from PubChem (CID 173362113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).