2-(8-nitrooctyl)phenol

C14H21NO3 — CID 70507312

IUPAC2-(8-nitrooctyl)phenol
SMILESO=[N+]([O-])CCCCCCCCc1ccccc1O
InChIInChI=1S/C14H21NO3/c16-14-11-7-6-10-13(14)9-5-3-1-2-4-8-12-15(17)18/h6-7,10-11,16H,1-5,8-9,12H2
InChIKeyRVWYIEMLUAQCTL-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.55
Rot. Bonds9

About 2-(8-nitrooctyl)phenol

2-(8-nitrooctyl)phenol (PubChem CID 70507312) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(8-nitrooctyl)phenol.

Molecular Properties

Compound Name2-(8-nitrooctyl)phenol
PubChem CID70507312
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(8-nitrooctyl)phenol
SMILESO=[N+]([O-])CCCCCCCCc1ccccc1O
InChIInChI=1S/C14H21NO3/c16-14-11-7-6-10-13(14)9-5-3-1-2-4-8-12-15(17)18/h6-7,10-11,16H,1-5,8-9,12H2
InChIKeyRVWYIEMLUAQCTL-UHFFFAOYSA-N
XLogP3.55
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.55
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 2-(8-nitrooctyl)phenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(8-nitrooctyl)phenol?
The IUPAC name of 2-(8-nitrooctyl)phenol (CID 70507312) is 2-(8-nitrooctyl)phenol.
What is the SMILES notation for 2-(8-nitrooctyl)phenol?
The canonical SMILES for 2-(8-nitrooctyl)phenol is O=[N+]([O-])CCCCCCCCc1ccccc1O.
What is the InChIKey of 2-(8-nitrooctyl)phenol?
The InChIKey is RVWYIEMLUAQCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c16-14-11-7-6-10-13(14)9-5-3-1-2-4-8-12-15(17)18/h6-7,10-11,16H,1-5,8-9,12H2.
What are the key properties of 2-(8-nitrooctyl)phenol?
2-(8-nitrooctyl)phenol has a molecular weight of 251.33 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-nitrooctyl)phenol is sourced from PubChem (CID 70507312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).