2-isocyanatobenzene-1,3-diol

C7H5NO3 — CID 88843345

IUPAC2-isocyanatobenzene-1,3-diol
SMILESO=C=Nc1c(O)cccc1O
InChIInChI=1S/C7H5NO3/c9-4-8-7-5(10)2-1-3-6(7)11/h1-3,10-11H
InChIKeyWZQTWCGJPNHAMS-UHFFFAOYSA-N
MW151.12 g/mol
LogP1.07
Rot. Bonds1

About 2-isocyanatobenzene-1,3-diol

2-isocyanatobenzene-1,3-diol (PubChem CID 88843345) has the molecular formula C7H5NO3 and a molecular weight of 151.12 g/mol. Its IUPAC name is 2-isocyanatobenzene-1,3-diol.

Molecular Properties

Compound Name2-isocyanatobenzene-1,3-diol
PubChem CID88843345
Molecular FormulaC7H5NO3
Molecular Weight151.12 g/mol
Exact Mass151.03
IUPAC Name2-isocyanatobenzene-1,3-diol
SMILESO=C=Nc1c(O)cccc1O
InChIInChI=1S/C7H5NO3/c9-4-8-7-5(10)2-1-3-6(7)11/h1-3,10-11H
InChIKeyWZQTWCGJPNHAMS-UHFFFAOYSA-N
XLogP1.07
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 2-isocyanatobenzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatobenzene-1,3-diol?
The IUPAC name of 2-isocyanatobenzene-1,3-diol (CID 88843345) is 2-isocyanatobenzene-1,3-diol.
What is the SMILES notation for 2-isocyanatobenzene-1,3-diol?
The canonical SMILES for 2-isocyanatobenzene-1,3-diol is O=C=Nc1c(O)cccc1O.
What is the InChIKey of 2-isocyanatobenzene-1,3-diol?
The InChIKey is WZQTWCGJPNHAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3/c9-4-8-7-5(10)2-1-3-6(7)11/h1-3,10-11H.
What are the key properties of 2-isocyanatobenzene-1,3-diol?
2-isocyanatobenzene-1,3-diol has a molecular weight of 151.12 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatobenzene-1,3-diol is sourced from PubChem (CID 88843345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).