6,6-diisocyanato-1-phenylcyclohexa-1,3-diene

C14H10N2O2 — CID 87061261

IUPAC6,6-diisocyanato-1-phenylcyclohexa-1,3-diene
SMILESO=C=NC1(N=C=O)CC=CC=C1c1ccccc1
InChIInChI=1S/C14H10N2O2/c17-10-15-14(16-11-18)9-5-4-8-13(14)12-6-2-1-3-7-12/h1-8H,9H2
InChIKeyTYWBUUHQELORRT-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.40
Rot. Bonds3

About 6,6-diisocyanato-1-phenylcyclohexa-1,3-diene

6,6-diisocyanato-1-phenylcyclohexa-1,3-diene (PubChem CID 87061261) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 6,6-diisocyanato-1-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6,6-diisocyanato-1-phenylcyclohexa-1,3-diene
PubChem CID87061261
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name6,6-diisocyanato-1-phenylcyclohexa-1,3-diene
SMILESO=C=NC1(N=C=O)CC=CC=C1c1ccccc1
InChIInChI=1S/C14H10N2O2/c17-10-15-14(16-11-18)9-5-4-8-13(14)12-6-2-1-3-7-12/h1-8H,9H2
InChIKeyTYWBUUHQELORRT-UHFFFAOYSA-N
XLogP2.40
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.40
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 6,6-diisocyanato-1-phenylcyclohexa-1,3-diene?
The IUPAC name of 6,6-diisocyanato-1-phenylcyclohexa-1,3-diene (CID 87061261) is 6,6-diisocyanato-1-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 6,6-diisocyanato-1-phenylcyclohexa-1,3-diene?
The canonical SMILES for 6,6-diisocyanato-1-phenylcyclohexa-1,3-diene is O=C=NC1(N=C=O)CC=CC=C1c1ccccc1.
What is the InChIKey of 6,6-diisocyanato-1-phenylcyclohexa-1,3-diene?
The InChIKey is TYWBUUHQELORRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c17-10-15-14(16-11-18)9-5-4-8-13(14)12-6-2-1-3-7-12/h1-8H,9H2.
What are the key properties of 6,6-diisocyanato-1-phenylcyclohexa-1,3-diene?
6,6-diisocyanato-1-phenylcyclohexa-1,3-diene has a molecular weight of 238.25 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diisocyanato-1-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 87061261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).