1,5-diisocyanato-5-methylcyclohexene

C9H10N2O2 — CID 57282282

IUPAC1,5-diisocyanato-5-methylcyclohexene
SMILESCC1(N=C=O)CCC=C(N=C=O)C1
InChIInChI=1S/C9H10N2O2/c1-9(11-7-13)4-2-3-8(5-9)10-6-12/h3H,2,4-5H2,1H3
InChIKeyANCQOPMZGOKFKM-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.48
Rot. Bonds2

About 1,5-diisocyanato-5-methylcyclohexene

1,5-diisocyanato-5-methylcyclohexene (PubChem CID 57282282) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 1,5-diisocyanato-5-methylcyclohexene.

Molecular Properties

Compound Name1,5-diisocyanato-5-methylcyclohexene
PubChem CID57282282
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name1,5-diisocyanato-5-methylcyclohexene
SMILESCC1(N=C=O)CCC=C(N=C=O)C1
InChIInChI=1S/C9H10N2O2/c1-9(11-7-13)4-2-3-8(5-9)10-6-12/h3H,2,4-5H2,1H3
InChIKeyANCQOPMZGOKFKM-UHFFFAOYSA-N
XLogP1.48
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.48
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 1,5-diisocyanato-5-methylcyclohexene?
The IUPAC name of 1,5-diisocyanato-5-methylcyclohexene (CID 57282282) is 1,5-diisocyanato-5-methylcyclohexene.
What is the SMILES notation for 1,5-diisocyanato-5-methylcyclohexene?
The canonical SMILES for 1,5-diisocyanato-5-methylcyclohexene is CC1(N=C=O)CCC=C(N=C=O)C1.
What is the InChIKey of 1,5-diisocyanato-5-methylcyclohexene?
The InChIKey is ANCQOPMZGOKFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-9(11-7-13)4-2-3-8(5-9)10-6-12/h3H,2,4-5H2,1H3.
What are the key properties of 1,5-diisocyanato-5-methylcyclohexene?
1,5-diisocyanato-5-methylcyclohexene has a molecular weight of 178.19 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diisocyanato-5-methylcyclohexene is sourced from PubChem (CID 57282282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).