4-hexylphosphanyl-2-nitrophenol

C12H18NO3P — CID 174803554

IUPAC4-hexylphosphanyl-2-nitrophenol
SMILESCCCCCCPc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18NO3P/c1-2-3-4-5-8-17-10-6-7-12(14)11(9-10)13(15)16/h6-7,9,14,17H,2-5,8H2,1H3
InChIKeyHNSLKQBOYIXEFK-UHFFFAOYSA-N
MW255.25 g/mol
LogP3.18
Rot. Bonds7

About 4-hexylphosphanyl-2-nitrophenol

4-hexylphosphanyl-2-nitrophenol (PubChem CID 174803554) has the molecular formula C12H18NO3P and a molecular weight of 255.25 g/mol. Its IUPAC name is 4-hexylphosphanyl-2-nitrophenol.

Molecular Properties

Compound Name4-hexylphosphanyl-2-nitrophenol
PubChem CID174803554
Molecular FormulaC12H18NO3P
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Name4-hexylphosphanyl-2-nitrophenol
SMILESCCCCCCPc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18NO3P/c1-2-3-4-5-8-17-10-6-7-12(14)11(9-10)13(15)16/h6-7,9,14,17H,2-5,8H2,1H3
InChIKeyHNSLKQBOYIXEFK-UHFFFAOYSA-N
XLogP3.18
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 53.18
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-nitro-4-octadecylphenol
CID 19847264
2-nitro-4-octan-2-yloxyphenol
CID 22922931
4-[(1R)-1-aminohexyl]-2-nitrophenol;hydrochloride
CID 171199939
2-nitrophenol;octadecan-1-amine
CID 86091351
4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide
CID 43295273
1-(4-hydroxy-3-nitrophenyl)-3-pentyl-1-sulfanylurea
CID 87656769
2,4-dinitro-3-pentadecylphenol
CID 102468325
(4-methylphenyl)-octylphosphane
CID 21096786
4-(ethylamino)-2-nitrophenol
CID 57133971
4-methyl-2-nitrophenol;4-methylphenol
CID 21439085
butanoic acid;2,4-dinitrophenol
CID 175085952
4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol
CID 139610575

Frequently Asked Questions

What is the IUPAC name of 4-hexylphosphanyl-2-nitrophenol?
The IUPAC name of 4-hexylphosphanyl-2-nitrophenol (CID 174803554) is 4-hexylphosphanyl-2-nitrophenol.
What is the SMILES notation for 4-hexylphosphanyl-2-nitrophenol?
The canonical SMILES for 4-hexylphosphanyl-2-nitrophenol is CCCCCCPc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-hexylphosphanyl-2-nitrophenol?
The InChIKey is HNSLKQBOYIXEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO3P/c1-2-3-4-5-8-17-10-6-7-12(14)11(9-10)13(15)16/h6-7,9,14,17H,2-5,8H2,1H3.
What are the key properties of 4-hexylphosphanyl-2-nitrophenol?
4-hexylphosphanyl-2-nitrophenol has a molecular weight of 255.25 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylphosphanyl-2-nitrophenol is sourced from PubChem (CID 174803554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).