5,5-diisocyanato-2-methylcyclohexa-1,3-diene

C9H8N2O2 — CID 87530609

IUPAC5,5-diisocyanato-2-methylcyclohexa-1,3-diene
SMILESCC1=CCC(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/h2-4H,5H2,1H3
InChIKeyPVBNUNROZYKWRR-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.26
Rot. Bonds2

About 5,5-diisocyanato-2-methylcyclohexa-1,3-diene

5,5-diisocyanato-2-methylcyclohexa-1,3-diene (PubChem CID 87530609) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 5,5-diisocyanato-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5,5-diisocyanato-2-methylcyclohexa-1,3-diene
PubChem CID87530609
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name5,5-diisocyanato-2-methylcyclohexa-1,3-diene
SMILESCC1=CCC(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/h2-4H,5H2,1H3
InChIKeyPVBNUNROZYKWRR-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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Frequently Asked Questions

What is the IUPAC name of 5,5-diisocyanato-2-methylcyclohexa-1,3-diene?
The IUPAC name of 5,5-diisocyanato-2-methylcyclohexa-1,3-diene (CID 87530609) is 5,5-diisocyanato-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5,5-diisocyanato-2-methylcyclohexa-1,3-diene?
The canonical SMILES for 5,5-diisocyanato-2-methylcyclohexa-1,3-diene is CC1=CCC(N=C=O)(N=C=O)C=C1.
What is the InChIKey of 5,5-diisocyanato-2-methylcyclohexa-1,3-diene?
The InChIKey is PVBNUNROZYKWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-8-2-4-9(5-3-8,10-6-12)11-7-13/h2-4H,5H2,1H3.
What are the key properties of 5,5-diisocyanato-2-methylcyclohexa-1,3-diene?
5,5-diisocyanato-2-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 5,5-diisocyanato-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 87530609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).