3-(1-isocyanopropan-2-yl)phenol

C10H11NO — CID 105431642

IUPAC3-(1-isocyanopropan-2-yl)phenol
SMILES[C-]#[N+]CC(C)c1cccc(O)c1
InChIInChI=1S/C10H11NO/c1-8(7-11-2)9-4-3-5-10(12)6-9/h3-6,8,12H,7H2,1H3
InChIKeyQWQYRKBKIHGLRW-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.41
Rot. Bonds2

About 3-(1-isocyanopropan-2-yl)phenol

3-(1-isocyanopropan-2-yl)phenol (PubChem CID 105431642) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 3-(1-isocyanopropan-2-yl)phenol.

Molecular Properties

Compound Name3-(1-isocyanopropan-2-yl)phenol
PubChem CID105431642
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name3-(1-isocyanopropan-2-yl)phenol
SMILES[C-]#[N+]CC(C)c1cccc(O)c1
InChIInChI=1S/C10H11NO/c1-8(7-11-2)9-4-3-5-10(12)6-9/h3-6,8,12H,7H2,1H3
InChIKeyQWQYRKBKIHGLRW-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
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

3-(3-hydroxyphenyl)butanenitrile
CID 77440133
3-[1-(dimethylamino)propan-2-yl]phenol
CID 3029890
3-pentadecan-2-ylphenol
CID 57199867
3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol
CID 6917687
3-[(4R)-4-cyclobutylpentan-2-yl]phenol
CID 142796254
1-bromo-4-(1-isocyanopropan-2-yl)benzene
CID 105481575
3-[(1S,2S)-1,2-diaminopropyl]phenol
CID 130820529
3-[1-(hydroxyamino)ethyl]phenol
CID 82684421
3-[(1R)-1-(dimethylamino)ethyl]phenol
CID 10313270
3-(1-hydroxyethyl)phenol;methanesulfonic acid
CID 174877430
3-[(1R)-1-amino-3-methylbutyl]phenol
CID 130824054
methylcarbamic acid;3-pentan-2-ylphenol
CID 174607568

Frequently Asked Questions

What is the IUPAC name of 3-(1-isocyanopropan-2-yl)phenol?
The IUPAC name of 3-(1-isocyanopropan-2-yl)phenol (CID 105431642) is 3-(1-isocyanopropan-2-yl)phenol.
What is the SMILES notation for 3-(1-isocyanopropan-2-yl)phenol?
The canonical SMILES for 3-(1-isocyanopropan-2-yl)phenol is [C-]#[N+]CC(C)c1cccc(O)c1.
What is the InChIKey of 3-(1-isocyanopropan-2-yl)phenol?
The InChIKey is QWQYRKBKIHGLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-8(7-11-2)9-4-3-5-10(12)6-9/h3-6,8,12H,7H2,1H3.
What are the key properties of 3-(1-isocyanopropan-2-yl)phenol?
3-(1-isocyanopropan-2-yl)phenol has a molecular weight of 161.20 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-isocyanopropan-2-yl)phenol is sourced from PubChem (CID 105431642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).