2-nitro-3-pentadecylphenol

C21H35NO3 — CID 102468323

IUPAC2-nitro-3-pentadecylphenol
SMILESCCCCCCCCCCCCCCCc1cccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3
InChIKeyATROSNYFUCQOKZ-UHFFFAOYSA-N
MW349.52 g/mol
LogP6.93
Rot. Bonds15

About 2-nitro-3-pentadecylphenol

2-nitro-3-pentadecylphenol (PubChem CID 102468323) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is 2-nitro-3-pentadecylphenol.

Molecular Properties

Compound Name2-nitro-3-pentadecylphenol
PubChem CID102468323
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Name2-nitro-3-pentadecylphenol
SMILESCCCCCCCCCCCCCCCc1cccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3
InChIKeyATROSNYFUCQOKZ-UHFFFAOYSA-N
XLogP6.93
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 56.93
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-pentadecylphenol?
The IUPAC name of 2-nitro-3-pentadecylphenol (CID 102468323) is 2-nitro-3-pentadecylphenol.
What is the SMILES notation for 2-nitro-3-pentadecylphenol?
The canonical SMILES for 2-nitro-3-pentadecylphenol is CCCCCCCCCCCCCCCc1cccc(O)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-pentadecylphenol?
The InChIKey is ATROSNYFUCQOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3.
What are the key properties of 2-nitro-3-pentadecylphenol?
2-nitro-3-pentadecylphenol has a molecular weight of 349.52 g/mol, XLogP of 6.93, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-pentadecylphenol is sourced from PubChem (CID 102468323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).