2-(2-isocyanopropyl)phenol

C10H11NO — CID 105431640

IUPAC2-(2-isocyanopropyl)phenol
SMILES[C-]#[N+]C(C)Cc1ccccc1O
InChIInChI=1S/C10H11NO/c1-8(11-2)7-9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1H3
InChIKeyXXGSGZZIYQWHMY-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.24
Rot. Bonds2

About 2-(2-isocyanopropyl)phenol

2-(2-isocyanopropyl)phenol (PubChem CID 105431640) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 2-(2-isocyanopropyl)phenol.

Molecular Properties

Compound Name2-(2-isocyanopropyl)phenol
PubChem CID105431640
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name2-(2-isocyanopropyl)phenol
SMILES[C-]#[N+]C(C)Cc1ccccc1O
InChIInChI=1S/C10H11NO/c1-8(11-2)7-9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1H3
InChIKeyXXGSGZZIYQWHMY-UHFFFAOYSA-N
XLogP2.24
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.24
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

2-(2-methylpropyl)phenol;propane
CID 158609255
2-(2-hydroxy-3-methylbutyl)phenol
CID 130034512
2-(2,3-diaminobutyl)phenol
CID 134347246
2-(2-methylsulfonylpropyl)phenol
CID 115028803
2-[3,3-bis(2-hydroxyphenyl)-2-methylpropyl]phenol
CID 154087711
2-(2-methylhexyl)phenol
CID 70468814
2-[2-(hydroxymethyl)butyl]phenol
CID 115015673
2-(2-methyltetradecyl)phenol
CID 154276736
2-(3-hydroxy-2-methoxypropyl)phenol
CID 105440000
2-(2-fluoro-3-hydroxypropyl)phenol
CID 105434416
benzene;2-ethylphenol
CID 159726745
2-[(1-aminoethylamino)methyl]phenol
CID 67733562

Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanopropyl)phenol?
The IUPAC name of 2-(2-isocyanopropyl)phenol (CID 105431640) is 2-(2-isocyanopropyl)phenol.
What is the SMILES notation for 2-(2-isocyanopropyl)phenol?
The canonical SMILES for 2-(2-isocyanopropyl)phenol is [C-]#[N+]C(C)Cc1ccccc1O.
What is the InChIKey of 2-(2-isocyanopropyl)phenol?
The InChIKey is XXGSGZZIYQWHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-8(11-2)7-9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1H3.
What are the key properties of 2-(2-isocyanopropyl)phenol?
2-(2-isocyanopropyl)phenol has a molecular weight of 161.20 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanopropyl)phenol is sourced from PubChem (CID 105431640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).