2-(1-isocyanatopentyl)phenol

C12H15NO2 — CID 155127952

IUPAC2-(1-isocyanatopentyl)phenol
SMILESCCCCC(N=C=O)c1ccccc1O
InChIInChI=1S/C12H15NO2/c1-2-3-7-11(13-9-14)10-6-4-5-8-12(10)15/h4-6,8,11,15H,2-3,7H2,1H3
InChIKeyGUNWGRAQCFIVBM-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.96
Rot. Bonds5

About 2-(1-isocyanatopentyl)phenol

2-(1-isocyanatopentyl)phenol (PubChem CID 155127952) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-(1-isocyanatopentyl)phenol.

Molecular Properties

Compound Name2-(1-isocyanatopentyl)phenol
PubChem CID155127952
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-(1-isocyanatopentyl)phenol
SMILESCCCCC(N=C=O)c1ccccc1O
InChIInChI=1S/C12H15NO2/c1-2-3-7-11(13-9-14)10-6-4-5-8-12(10)15/h4-6,8,11,15H,2-3,7H2,1H3
InChIKeyGUNWGRAQCFIVBM-UHFFFAOYSA-N
XLogP2.96
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(1-isocyanatobutyl)phenol
CID 155128075
1-isocyanato-2-(1-isocyanatohexyl)benzene
CID 54403522
2-(1-phenylpentyl)phenol
CID 19601156
formaldehyde;2-tridecan-5-ylphenol
CID 130205554
5-isocyanatononane
CID 153403979
2-(4-propylnonan-5-yl)phenol
CID 66866241
2-pentadecan-6-ylphenol
CID 66865451
tributyl-[3-(2-hydroxyphenyl)butyl]phosphanium
CID 154932101
2-(1-hydroxyhept-2-ynyl)phenol
CID 23727446
benzene-1,2-diol;tetrabutylphosphanium;hydroxide
CID 68855891
2-(4-methyldodecan-5-yl)phenol
CID 66867527
2-(1-hydrazinylheptyl)phenol
CID 155127911

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatopentyl)phenol?
The IUPAC name of 2-(1-isocyanatopentyl)phenol (CID 155127952) is 2-(1-isocyanatopentyl)phenol.
What is the SMILES notation for 2-(1-isocyanatopentyl)phenol?
The canonical SMILES for 2-(1-isocyanatopentyl)phenol is CCCCC(N=C=O)c1ccccc1O.
What is the InChIKey of 2-(1-isocyanatopentyl)phenol?
The InChIKey is GUNWGRAQCFIVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-3-7-11(13-9-14)10-6-4-5-8-12(10)15/h4-6,8,11,15H,2-3,7H2,1H3.
What are the key properties of 2-(1-isocyanatopentyl)phenol?
2-(1-isocyanatopentyl)phenol has a molecular weight of 205.26 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatopentyl)phenol is sourced from PubChem (CID 155127952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).