1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid

C16H10N4O5 — CID 175007682

IUPAC1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid
SMILESN=C=O.N=C=O.O=C=Nc1ccccc1Oc1ccccc1N=C=O
InChIInChI=1S/C14H8N2O3.2CHNO/c17-9-15-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)16-10-18;2*2-1-3/h1-8H;2*2H
InChIKeyGGEKIFVGTZZVKV-UHFFFAOYSA-N
MW338.28 g/mol
LogP3.22
Rot. Bonds4

About 1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid

1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid (PubChem CID 175007682) has the molecular formula C16H10N4O5 and a molecular weight of 338.28 g/mol. Its IUPAC name is 1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid.

Molecular Properties

Compound Name1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid
PubChem CID175007682
Molecular FormulaC16H10N4O5
Molecular Weight338.28 g/mol
Exact Mass338.07
IUPAC Name1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid
SMILESN=C=O.N=C=O.O=C=Nc1ccccc1Oc1ccccc1N=C=O
InChIInChI=1S/C14H8N2O3.2CHNO/c17-9-15-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)16-10-18;2*2-1-3/h1-8H;2*2H
InChIKeyGGEKIFVGTZZVKV-UHFFFAOYSA-N
XLogP3.22
TPSA149.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid?
The IUPAC name of 1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid (CID 175007682) is 1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid.
What is the SMILES notation for 1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid?
The canonical SMILES for 1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid is N=C=O.N=C=O.O=C=Nc1ccccc1Oc1ccccc1N=C=O.
What is the InChIKey of 1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid?
The InChIKey is GGEKIFVGTZZVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O3.2CHNO/c17-9-15-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)16-10-18;2*2-1-3/h1-8H;2*2H.
What are the key properties of 1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid?
1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid has a molecular weight of 338.28 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid is sourced from PubChem (CID 175007682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).