3,3-diisocyanato-6-methylcyclohexa-1,4-diene

C9H8N2O2 — CID 18945555

IUPAC3,3-diisocyanato-6-methylcyclohexa-1,4-diene
SMILESCC1C=CC(N=C=O)(N=C=O)C=C1
InChIInChI=1S/C9H8N2O2/c1-8-2-4-9(5-3-8,10-6-12)11-7-13/h2-5,8H,1H3
InChIKeySEKPEDGHALSRRT-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.12
Rot. Bonds2

About 3,3-diisocyanato-6-methylcyclohexa-1,4-diene

3,3-diisocyanato-6-methylcyclohexa-1,4-diene (PubChem CID 18945555) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3,3-diisocyanato-6-methylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3,3-diisocyanato-6-methylcyclohexa-1,4-diene
PubChem CID18945555
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name3,3-diisocyanato-6-methylcyclohexa-1,4-diene
SMILESCC1C=CC(N=C=O)(N=C=O)C=C1
InChIInChI=1S/C9H8N2O2/c1-8-2-4-9(5-3-8,10-6-12)11-7-13/h2-5,8H,1H3
InChIKeySEKPEDGHALSRRT-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,3-Diisocyanatocyclohexa-1,4-diene
CID 19763959
1,3,3-Triisocyanato-6-methylcyclohexa-1,4-diene
CID 21439239
3,6-Diisocyanato-3,6-dimethylcyclohexa-1,4-diene
CID 22218760
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-Diisocyanato-2-propan-2-ylcyclohexa-1,3-diene
CID 88662436
5,5-Diisocyanato-2-propylcyclohexa-1,3-diene
CID 88832185
3,3-Diisocyanato-6-methylidenecyclohexa-1,4-diene
CID 135146424
3,6-Diethyl-3,6-diisocyanatocyclohexa-1,4-diene
CID 151849973
(E)-1,6-diisocyanato-2,5-dimethylhex-3-ene
CID 163883391
3,3-Diisocyanato-6-methylidenecyclohexa-1,4-diene;hydron
CID 174406106

Frequently Asked Questions

What is the IUPAC name of 3,3-diisocyanato-6-methylcyclohexa-1,4-diene?
The IUPAC name of 3,3-diisocyanato-6-methylcyclohexa-1,4-diene (CID 18945555) is 3,3-diisocyanato-6-methylcyclohexa-1,4-diene.
What is the SMILES notation for 3,3-diisocyanato-6-methylcyclohexa-1,4-diene?
The canonical SMILES for 3,3-diisocyanato-6-methylcyclohexa-1,4-diene is CC1C=CC(N=C=O)(N=C=O)C=C1.
What is the InChIKey of 3,3-diisocyanato-6-methylcyclohexa-1,4-diene?
The InChIKey is SEKPEDGHALSRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-8-2-4-9(5-3-8,10-6-12)11-7-13/h2-5,8H,1H3.
What are the key properties of 3,3-diisocyanato-6-methylcyclohexa-1,4-diene?
3,3-diisocyanato-6-methylcyclohexa-1,4-diene has a molecular weight of 176.17 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diisocyanato-6-methylcyclohexa-1,4-diene is sourced from PubChem (CID 18945555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).