6,6-diisocyanato-1-methylcyclohexa-1,3-diene

C9H8N2O2 — CID 87151782

IUPAC6,6-diisocyanato-1-methylcyclohexa-1,3-diene
SMILESCC1=CC=CCC1(N=C=O)N=C=O
InChIInChI=1S/C9H8N2O2/c1-8-4-2-3-5-9(8,10-6-12)11-7-13/h2-4H,5H2,1H3
InChIKeySUWNKDKKXDSOKV-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.26
Rot. Bonds2

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

6,6-diisocyanato-1-methylcyclohexa-1,3-diene (PubChem CID 87151782) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 6,6-diisocyanato-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6,6-diisocyanato-1-methylcyclohexa-1,3-diene
PubChem CID87151782
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name6,6-diisocyanato-1-methylcyclohexa-1,3-diene
SMILESCC1=CC=CCC1(N=C=O)N=C=O
InChIInChI=1S/C9H8N2O2/c1-8-4-2-3-5-9(8,10-6-12)11-7-13/h2-4H,5H2,1H3
InChIKeySUWNKDKKXDSOKV-UHFFFAOYSA-N
XLogP1.26
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.26
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
3,3-Diisocyanato-6-methylcyclohexa-1,4-diene
CID 18945555
5,5-Diisocyanato-2,6,6-trimethylcyclohexa-1,3-diene
CID 21664976
5,6-Diisocyanato-5,6-dimethylcyclohexa-1,3-diene
CID 21900047
5-Isocyanato-1,5-dimethylcyclohexa-1,3-diene
CID 22162039
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-Cyclohexa-2,4-dien-1-ylidene-5,5-diisocyanato-1-methylcyclohexa-1,3-diene
CID 87148821
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

Frequently Asked Questions

What is the IUPAC name of 6,6-diisocyanato-1-methylcyclohexa-1,3-diene?
The IUPAC name of 6,6-diisocyanato-1-methylcyclohexa-1,3-diene (CID 87151782) is 6,6-diisocyanato-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for 6,6-diisocyanato-1-methylcyclohexa-1,3-diene?
The canonical SMILES for 6,6-diisocyanato-1-methylcyclohexa-1,3-diene is CC1=CC=CCC1(N=C=O)N=C=O.
What is the InChIKey of 6,6-diisocyanato-1-methylcyclohexa-1,3-diene?
The InChIKey is SUWNKDKKXDSOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-8-4-2-3-5-9(8,10-6-12)11-7-13/h2-4H,5H2,1H3.
What are the key properties of 6,6-diisocyanato-1-methylcyclohexa-1,3-diene?
6,6-diisocyanato-1-methylcyclohexa-1,3-diene has a molecular weight of 176.17 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diisocyanato-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 87151782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).