2-isocyanato-3-methylphenol

C8H7NO2 — CID 45082878

IUPAC2-isocyanato-3-methylphenol
SMILESCc1cccc(O)c1N=C=O
InChIInChI=1S/C8H7NO2/c1-6-3-2-4-7(11)8(6)9-5-10/h2-4,11H,1H3
InChIKeyJTYGFKZCMRDLAF-UHFFFAOYSA-N
MW149.15 g/mol
LogP1.67
Rot. Bonds1

About 2-isocyanato-3-methylphenol

2-isocyanato-3-methylphenol (PubChem CID 45082878) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 2-isocyanato-3-methylphenol.

Molecular Properties

Compound Name2-isocyanato-3-methylphenol
PubChem CID45082878
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name2-isocyanato-3-methylphenol
SMILESCc1cccc(O)c1N=C=O
InChIInChI=1S/C8H7NO2/c1-6-3-2-4-7(11)8(6)9-5-10/h2-4,11H,1H3
InChIKeyJTYGFKZCMRDLAF-UHFFFAOYSA-N
XLogP1.67
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-3-methylphenol?
The IUPAC name of 2-isocyanato-3-methylphenol (CID 45082878) is 2-isocyanato-3-methylphenol.
What is the SMILES notation for 2-isocyanato-3-methylphenol?
The canonical SMILES for 2-isocyanato-3-methylphenol is Cc1cccc(O)c1N=C=O.
What is the InChIKey of 2-isocyanato-3-methylphenol?
The InChIKey is JTYGFKZCMRDLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c1-6-3-2-4-7(11)8(6)9-5-10/h2-4,11H,1H3.
What are the key properties of 2-isocyanato-3-methylphenol?
2-isocyanato-3-methylphenol has a molecular weight of 149.15 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-3-methylphenol is sourced from PubChem (CID 45082878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).