3-chloro-2-isocyanatophenol

C7H4ClNO2 — CID 87194534

IUPAC3-chloro-2-isocyanatophenol
SMILESO=C=Nc1c(O)cccc1Cl
InChIInChI=1S/C7H4ClNO2/c8-5-2-1-3-6(11)7(5)9-4-10/h1-3,11H
InChIKeyJISKKXLFORZSBB-UHFFFAOYSA-N
MW169.57 g/mol
LogP2.01
Rot. Bonds1

About 3-chloro-2-isocyanatophenol

3-chloro-2-isocyanatophenol (PubChem CID 87194534) has the molecular formula C7H4ClNO2 and a molecular weight of 169.57 g/mol. Its IUPAC name is 3-chloro-2-isocyanatophenol.

Molecular Properties

Compound Name3-chloro-2-isocyanatophenol
PubChem CID87194534
Molecular FormulaC7H4ClNO2
Molecular Weight169.57 g/mol
Exact Mass168.99
IUPAC Name3-chloro-2-isocyanatophenol
SMILESO=C=Nc1c(O)cccc1Cl
InChIInChI=1S/C7H4ClNO2/c8-5-2-1-3-6(11)7(5)9-4-10/h1-3,11H
InChIKeyJISKKXLFORZSBB-UHFFFAOYSA-N
XLogP2.01
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.57
LogP ≤ 52.01
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'}

Analyze 3-chloro-2-isocyanatophenol 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 3-chloro-2-isocyanatophenol?
The IUPAC name of 3-chloro-2-isocyanatophenol (CID 87194534) is 3-chloro-2-isocyanatophenol.
What is the SMILES notation for 3-chloro-2-isocyanatophenol?
The canonical SMILES for 3-chloro-2-isocyanatophenol is O=C=Nc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-isocyanatophenol?
The InChIKey is JISKKXLFORZSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO2/c8-5-2-1-3-6(11)7(5)9-4-10/h1-3,11H.
What are the key properties of 3-chloro-2-isocyanatophenol?
3-chloro-2-isocyanatophenol has a molecular weight of 169.57 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-isocyanatophenol is sourced from PubChem (CID 87194534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).