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

C15H12N2O2 — CID 87148821

IUPAC6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanato-1-methylcyclohexa-1,3-diene
SMILESCC1=CC=CC(N=C=O)(N=C=O)C1=C1C=CC=CC1
InChIInChI=1S/C15H12N2O2/c1-12-6-5-9-15(16-10-18,17-11-19)14(12)13-7-3-2-4-8-13/h2-7,9H,8H2,1H3
InChIKeyQFIHAINBPRTJGF-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.68
Rot. Bonds2

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

6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanato-1-methylcyclohexa-1,3-diene (PubChem CID 87148821) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanato-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanato-1-methylcyclohexa-1,3-diene
PubChem CID87148821
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanato-1-methylcyclohexa-1,3-diene
SMILESCC1=CC=CC(N=C=O)(N=C=O)C1=C1C=CC=CC1
InChIInChI=1S/C15H12N2O2/c1-12-6-5-9-15(16-10-18,17-11-19)14(12)13-7-3-2-4-8-13/h2-7,9H,8H2,1H3
InChIKeyQFIHAINBPRTJGF-UHFFFAOYSA-N
XLogP2.68
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.68
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-Fluoro-2,5-diisocyanato-1,3-dimethylcyclohexa-1,3-diene
CID 89939729
5,5-Diisocyanato-2,6,6-trimethylcyclohexa-1,3-diene
CID 21664976
5-Isocyanato-1,5-dimethylcyclohexa-1,3-diene
CID 22162039
1,2-Diisocyanato-6-methylidenecyclohexa-1,3-diene
CID 22731574
1,2-Bis(1-isocyanatoethenyl)-5,6-dimethylidenecyclohexa-1,3-diene
CID 87107559
(3E)-6-isocyanato-3-(4-isocyanato-3,4-dimethylcyclohexa-2,5-dien-1-ylidene)-1,6-dimethylcyclohexa-1,4-diene
CID 87138299
6,6-Diisocyanato-1-methylcyclohexa-1,3-diene
CID 87151782
6-Cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanatocyclohexa-1,3-diene
CID 87258809
5,5-Diisocyanato-2-methylcyclohexa-1,3-diene
CID 87530609
1-Isocyanato-6-(4-methylpent-4-en-2-ylidene)cyclohexa-1,3-diene
CID 87865096
5,5-Diisocyanato-6-methylcyclohexa-1,3-diene
CID 87872425

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanato-1-methylcyclohexa-1,3-diene?
The IUPAC name of 6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanato-1-methylcyclohexa-1,3-diene (CID 87148821) is 6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanato-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for 6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanato-1-methylcyclohexa-1,3-diene?
The canonical SMILES for 6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanato-1-methylcyclohexa-1,3-diene is CC1=CC=CC(N=C=O)(N=C=O)C1=C1C=CC=CC1.
What is the InChIKey of 6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanato-1-methylcyclohexa-1,3-diene?
The InChIKey is QFIHAINBPRTJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c1-12-6-5-9-15(16-10-18,17-11-19)14(12)13-7-3-2-4-8-13/h2-7,9H,8H2,1H3.
What are the key properties of 6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanato-1-methylcyclohexa-1,3-diene?
6-cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanato-1-methylcyclohexa-1,3-diene has a molecular weight of 252.27 g/mol, XLogP of 2.68, 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-diisocyanato-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 87148821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).