6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanatocyclohexa-1,3-diene

C14H10N2O2 — CID 87258809

IUPAC6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanatocyclohexa-1,3-diene
SMILESO=C=NC1(N=C=O)C=CC=CC1=C1C=CC=CC1
InChIInChI=1S/C14H10N2O2/c17-10-15-14(16-11-18)9-5-4-8-13(14)12-6-2-1-3-7-12/h1-6,8-9H,7H2
InChIKeyFSGDUXHCPRARAH-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.29
Rot. Bonds2

About 6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanatocyclohexa-1,3-diene

6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanatocyclohexa-1,3-diene (PubChem CID 87258809) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanatocyclohexa-1,3-diene.

Molecular Properties

Compound Name6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanatocyclohexa-1,3-diene
PubChem CID87258809
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanatocyclohexa-1,3-diene
SMILESO=C=NC1(N=C=O)C=CC=CC1=C1C=CC=CC1
InChIInChI=1S/C14H10N2O2/c17-10-15-14(16-11-18)9-5-4-8-13(14)12-6-2-1-3-7-12/h1-6,8-9H,7H2
InChIKeyFSGDUXHCPRARAH-UHFFFAOYSA-N
XLogP2.29
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.29
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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Related Compounds

M-tolylidene dIIsocyanate
CID 118235884
5,5-Diisocyanato-2,6,6-trimethylcyclohexa-1,3-diene
CID 21664976
1,2-Diisocyanato-6-methylidenecyclohexa-1,3-diene
CID 22731574
(3E)-6-isocyanato-3-(4-isocyanato-3,4-dimethylcyclohexa-2,5-dien-1-ylidene)-1,6-dimethylcyclohexa-1,4-diene
CID 87138299
6-Cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanato-1-methylcyclohexa-1,3-diene
CID 87148821
6,6-Diisocyanato-1-methylcyclohexa-1,3-diene
CID 87151782
5,5-Diisocyanato-2-methylcyclohexa-1,3-diene
CID 87530609
5,5-Diisocyanato-6-methylcyclohexa-1,3-diene
CID 87872425
5,5-Diisocyanatocyclohexa-1,3-diene
CID 87880536
(6E)-5-isocyanato-6-(6-isocyanato-6-methylcyclohexa-2,4-dien-1-ylidene)-5-methylcyclohexa-1,3-diene
CID 88012489
4-Cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanato-3-methylidenecyclohexene
CID 88058217
(4Z)-4-(4-amino-4-isocyanato-3-methylcyclohexa-2,5-dien-1-ylidene)-1-isocyanato-2-methylcyclohexa-2,5-dien-1-amine
CID 88179665

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanatocyclohexa-1,3-diene?
The IUPAC name of 6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanatocyclohexa-1,3-diene (CID 87258809) is 6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanatocyclohexa-1,3-diene.
What is the SMILES notation for 6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanatocyclohexa-1,3-diene?
The canonical SMILES for 6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanatocyclohexa-1,3-diene is O=C=NC1(N=C=O)C=CC=CC1=C1C=CC=CC1.
What is the InChIKey of 6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanatocyclohexa-1,3-diene?
The InChIKey is FSGDUXHCPRARAH-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/h1-6,8-9H,7H2.
What are the key properties of 6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanatocyclohexa-1,3-diene?
6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanatocyclohexa-1,3-diene has a molecular weight of 238.25 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanatocyclohexa-1,3-diene is sourced from PubChem (CID 87258809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).