1-isocyanato-2-(2-isocyanatophenyl)benzene

C14H8N2O2 — CID 15935085

IUPAC1-isocyanato-2-(2-isocyanatophenyl)benzene
SMILESO=C=Nc1ccccc1-c1ccccc1N=C=O
InChIInChI=1S/C14H8N2O2/c17-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16-10-18/h1-8H
InChIKeyHBWZZFWJBBRJOX-UHFFFAOYSA-N
MW236.23 g/mol
LogP3.29
Rot. Bonds3

About 1-isocyanato-2-(2-isocyanatophenyl)benzene

1-isocyanato-2-(2-isocyanatophenyl)benzene (PubChem CID 15935085) has the molecular formula C14H8N2O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 1-isocyanato-2-(2-isocyanatophenyl)benzene.

Molecular Properties

Compound Name1-isocyanato-2-(2-isocyanatophenyl)benzene
PubChem CID15935085
Molecular FormulaC14H8N2O2
Molecular Weight236.23 g/mol
Exact Mass236.06
IUPAC Name1-isocyanato-2-(2-isocyanatophenyl)benzene
SMILESO=C=Nc1ccccc1-c1ccccc1N=C=O
InChIInChI=1S/C14H8N2O2/c17-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16-10-18/h1-8H
InChIKeyHBWZZFWJBBRJOX-UHFFFAOYSA-N
XLogP3.29
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-isocyanatophenyl)benzene?
The IUPAC name of 1-isocyanato-2-(2-isocyanatophenyl)benzene (CID 15935085) is 1-isocyanato-2-(2-isocyanatophenyl)benzene.
What is the SMILES notation for 1-isocyanato-2-(2-isocyanatophenyl)benzene?
The canonical SMILES for 1-isocyanato-2-(2-isocyanatophenyl)benzene is O=C=Nc1ccccc1-c1ccccc1N=C=O.
What is the InChIKey of 1-isocyanato-2-(2-isocyanatophenyl)benzene?
The InChIKey is HBWZZFWJBBRJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O2/c17-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16-10-18/h1-8H.
What are the key properties of 1-isocyanato-2-(2-isocyanatophenyl)benzene?
1-isocyanato-2-(2-isocyanatophenyl)benzene has a molecular weight of 236.23 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-(2-isocyanatophenyl)benzene is sourced from PubChem (CID 15935085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).