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

C11H12N2O2 — CID 88832185

IUPAC5,5-diisocyanato-2-propylcyclohexa-1,3-diene
SMILESCCCC1=CCC(N=C=O)(N=C=O)C=C1
InChIInChI=1S/C11H12N2O2/c1-2-3-10-4-6-11(7-5-10,12-8-14)13-9-15/h4-6H,2-3,7H2,1H3
InChIKeyPFLDRZGAEMTGTL-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.04
Rot. Bonds4

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

5,5-diisocyanato-2-propylcyclohexa-1,3-diene (PubChem CID 88832185) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 5,5-diisocyanato-2-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5,5-diisocyanato-2-propylcyclohexa-1,3-diene
PubChem CID88832185
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name5,5-diisocyanato-2-propylcyclohexa-1,3-diene
SMILESCCCC1=CCC(N=C=O)(N=C=O)C=C1
InChIInChI=1S/C11H12N2O2/c1-2-3-10-4-6-11(7-5-10,12-8-14)13-9-15/h4-6H,2-3,7H2,1H3
InChIKeyPFLDRZGAEMTGTL-UHFFFAOYSA-N
XLogP2.04
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.04
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 5,5-diisocyanato-2-propylcyclohexa-1,3-diene?
The IUPAC name of 5,5-diisocyanato-2-propylcyclohexa-1,3-diene (CID 88832185) is 5,5-diisocyanato-2-propylcyclohexa-1,3-diene.
What is the SMILES notation for 5,5-diisocyanato-2-propylcyclohexa-1,3-diene?
The canonical SMILES for 5,5-diisocyanato-2-propylcyclohexa-1,3-diene is CCCC1=CCC(N=C=O)(N=C=O)C=C1.
What is the InChIKey of 5,5-diisocyanato-2-propylcyclohexa-1,3-diene?
The InChIKey is PFLDRZGAEMTGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-2-3-10-4-6-11(7-5-10,12-8-14)13-9-15/h4-6H,2-3,7H2,1H3.
What are the key properties of 5,5-diisocyanato-2-propylcyclohexa-1,3-diene?
5,5-diisocyanato-2-propylcyclohexa-1,3-diene has a molecular weight of 204.23 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diisocyanato-2-propylcyclohexa-1,3-diene is sourced from PubChem (CID 88832185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).