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

C9H6N2O2 — CID 135146424

IUPAC3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene
SMILESC=C1C=CC(N=C=O)(N=C=O)C=C1
InChIInChI=1S/C9H6N2O2/c1-8-2-4-9(5-3-8,10-6-12)11-7-13/h2-5H,1H2
InChIKeyTVHSVQOCASDEIZ-UHFFFAOYSA-N
MW174.16 g/mol
LogP1.04
Rot. Bonds2

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

3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene (PubChem CID 135146424) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene.

Molecular Properties

Compound Name3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene
PubChem CID135146424
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene
SMILESC=C1C=CC(N=C=O)(N=C=O)C=C1
InChIInChI=1S/C9H6N2O2/c1-8-2-4-9(5-3-8,10-6-12)11-7-13/h2-5H,1H2
InChIKeyTVHSVQOCASDEIZ-UHFFFAOYSA-N
XLogP1.04
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.04
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 3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene?
The IUPAC name of 3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene (CID 135146424) is 3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene.
What is the SMILES notation for 3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene?
The canonical SMILES for 3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene is C=C1C=CC(N=C=O)(N=C=O)C=C1.
What is the InChIKey of 3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene?
The InChIKey is TVHSVQOCASDEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c1-8-2-4-9(5-3-8,10-6-12)11-7-13/h2-5H,1H2.
What are the key properties of 3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene?
3,3-diisocyanato-6-methylidenecyclohexa-1,4-diene has a molecular weight of 174.16 g/mol, XLogP of 1.04, 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-methylidenecyclohexa-1,4-diene is sourced from PubChem (CID 135146424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).