2-(1-isocyanatobutyl)phenol

C11H13NO2 — CID 155128075

IUPAC2-(1-isocyanatobutyl)phenol
SMILESCCCC(N=C=O)c1ccccc1O
InChIInChI=1S/C11H13NO2/c1-2-5-10(12-8-13)9-6-3-4-7-11(9)14/h3-4,6-7,10,14H,2,5H2,1H3
InChIKeyKVRKOWBLOZBTAD-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.57
Rot. Bonds4

About 2-(1-isocyanatobutyl)phenol

2-(1-isocyanatobutyl)phenol (PubChem CID 155128075) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-(1-isocyanatobutyl)phenol.

Molecular Properties

Compound Name2-(1-isocyanatobutyl)phenol
PubChem CID155128075
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-(1-isocyanatobutyl)phenol
SMILESCCCC(N=C=O)c1ccccc1O
InChIInChI=1S/C11H13NO2/c1-2-5-10(12-8-13)9-6-3-4-7-11(9)14/h3-4,6-7,10,14H,2,5H2,1H3
InChIKeyKVRKOWBLOZBTAD-UHFFFAOYSA-N
XLogP2.57
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.57
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-isocyanatopentyl)phenol
CID 155127952
1-(1-isocyanatoethyl)-2-propylbenzene
CID 105443728
2-(4-methyldodecan-5-yl)phenol
CID 66867527
2-(4-propylnonan-5-yl)phenol
CID 66866241
2-(1-phenoxybutyl)phenol
CID 67180489
2-(4-propyldecan-5-yl)phenol
CID 66866099
2-butan-2-ylphenol;formaldehyde
CID 66765994
2-pentadecan-6-ylphenol
CID 66865451
2-[(1R)-1-[methyl-[(1R)-1-phenylethyl]amino]butyl]phenol
CID 101104317
2-(1-hydroxyhept-2-ynyl)phenol
CID 23727446
formaldehyde;2-tridecan-5-ylphenol
CID 130205554
2-methylpentanal;phenol
CID 174274492

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatobutyl)phenol?
The IUPAC name of 2-(1-isocyanatobutyl)phenol (CID 155128075) is 2-(1-isocyanatobutyl)phenol.
What is the SMILES notation for 2-(1-isocyanatobutyl)phenol?
The canonical SMILES for 2-(1-isocyanatobutyl)phenol is CCCC(N=C=O)c1ccccc1O.
What is the InChIKey of 2-(1-isocyanatobutyl)phenol?
The InChIKey is KVRKOWBLOZBTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-5-10(12-8-13)9-6-3-4-7-11(9)14/h3-4,6-7,10,14H,2,5H2,1H3.
What are the key properties of 2-(1-isocyanatobutyl)phenol?
2-(1-isocyanatobutyl)phenol has a molecular weight of 191.23 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatobutyl)phenol is sourced from PubChem (CID 155128075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).