isocyanic acid;2,3,4-trichlorophenol

C7H4Cl3NO2 — CID 87424176

IUPACisocyanic acid;2,3,4-trichlorophenol
SMILESN=C=O.Oc1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C6H3Cl3O.CHNO/c7-3-1-2-4(10)6(9)5(3)8;2-1-3/h1-2,10H;2H
InChIKeyDVODWFRGJXBRNP-UHFFFAOYSA-N
MW240.47 g/mol
LogP3.25
Rot. Bonds

About isocyanic acid;2,3,4-trichlorophenol

isocyanic acid;2,3,4-trichlorophenol (PubChem CID 87424176) has the molecular formula C7H4Cl3NO2 and a molecular weight of 240.47 g/mol. Its IUPAC name is isocyanic acid;2,3,4-trichlorophenol.

Molecular Properties

Compound Nameisocyanic acid;2,3,4-trichlorophenol
PubChem CID87424176
Molecular FormulaC7H4Cl3NO2
Molecular Weight240.47 g/mol
Exact Mass238.93
IUPAC Nameisocyanic acid;2,3,4-trichlorophenol
SMILESN=C=O.Oc1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C6H3Cl3O.CHNO/c7-3-1-2-4(10)6(9)5(3)8;2-1-3/h1-2,10H;2H
InChIKeyDVODWFRGJXBRNP-UHFFFAOYSA-N
XLogP3.25
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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 isocyanic acid;2,3,4-trichlorophenol?
The IUPAC name of isocyanic acid;2,3,4-trichlorophenol (CID 87424176) is isocyanic acid;2,3,4-trichlorophenol.
What is the SMILES notation for isocyanic acid;2,3,4-trichlorophenol?
The canonical SMILES for isocyanic acid;2,3,4-trichlorophenol is N=C=O.Oc1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of isocyanic acid;2,3,4-trichlorophenol?
The InChIKey is DVODWFRGJXBRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl3O.CHNO/c7-3-1-2-4(10)6(9)5(3)8;2-1-3/h1-2,10H;2H.
What are the key properties of isocyanic acid;2,3,4-trichlorophenol?
isocyanic acid;2,3,4-trichlorophenol has a molecular weight of 240.47 g/mol, XLogP of 3.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;2,3,4-trichlorophenol is sourced from PubChem (CID 87424176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).