4-(1-isocyanoethyl)phenol

C9H9NO — CID 84763006

IUPAC4-(1-isocyanoethyl)phenol
SMILES[C-]#[N+]C(C)c1ccc(O)cc1
InChIInChI=1S/C9H9NO/c1-7(10-2)8-3-5-9(11)6-4-8/h3-7,11H,1H3
InChIKeyCITMIWKXTBSAHO-UHFFFAOYSA-N
MW147.18 g/mol
LogP2.37
Rot. Bonds1

About 4-(1-isocyanoethyl)phenol

4-(1-isocyanoethyl)phenol (PubChem CID 84763006) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 4-(1-isocyanoethyl)phenol.

Molecular Properties

Compound Name4-(1-isocyanoethyl)phenol
PubChem CID84763006
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name4-(1-isocyanoethyl)phenol
SMILES[C-]#[N+]C(C)c1ccc(O)cc1
InChIInChI=1S/C9H9NO/c1-7(10-2)8-3-5-9(11)6-4-8/h3-7,11H,1H3
InChIKeyCITMIWKXTBSAHO-UHFFFAOYSA-N
XLogP2.37
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-hydroxyphenyl)ethyl]phenol
CID 608116
methane;4-propan-2-ylphenol
CID 159328733
4-[(1R)-1-fluoroethyl]phenol
CID 124547590
CID 174824648
CID 174824648
4-[(4-hydroxyphenyl)-(4-propan-2-ylphenyl)methyl]phenol
CID 22648594
4-[(1R)-1-aminoethyl]phenol;hydrochloride
CID 127264624
bis(4-[3-(4-hydroxyphenyl)butan-2-yl]phenol);phenol
CID 161418686
4-[1-(4-methylphenyl)ethyl]phenol
CID 23036862
4-[(1S)-1-amino-2-methylpropyl]phenol
CID 55278792
4-[1-(dimethylamino)ethyl]phenol
CID 3029886
4-(1-methylphosphanylethyl)phenol
CID 135192589
4-(1,2-diaminopropyl)phenol
CID 24841393

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanoethyl)phenol?
The IUPAC name of 4-(1-isocyanoethyl)phenol (CID 84763006) is 4-(1-isocyanoethyl)phenol.
What is the SMILES notation for 4-(1-isocyanoethyl)phenol?
The canonical SMILES for 4-(1-isocyanoethyl)phenol is [C-]#[N+]C(C)c1ccc(O)cc1.
What is the InChIKey of 4-(1-isocyanoethyl)phenol?
The InChIKey is CITMIWKXTBSAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-7(10-2)8-3-5-9(11)6-4-8/h3-7,11H,1H3.
What are the key properties of 4-(1-isocyanoethyl)phenol?
4-(1-isocyanoethyl)phenol has a molecular weight of 147.18 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanoethyl)phenol is sourced from PubChem (CID 84763006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).