1-isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexene

C12H16N2O2 — CID 154506990

IUPAC1-isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexene
SMILESCC1(C)C=C(N=C=O)CC(C)(CN=C=O)C1
InChIInChI=1S/C12H16N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h4H,5-7H2,1-3H3
InChIKeyNAMSWTSYRNWRMP-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.37
Rot. Bonds3

About 1-isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexene

1-isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexene (PubChem CID 154506990) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexene.

Molecular Properties

Compound Name1-isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexene
PubChem CID154506990
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexene
SMILESCC1(C)C=C(N=C=O)CC(C)(CN=C=O)C1
InChIInChI=1S/C12H16N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h4H,5-7H2,1-3H3
InChIKeyNAMSWTSYRNWRMP-UHFFFAOYSA-N
XLogP2.37
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.37
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-isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexene?
The IUPAC name of 1-isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexene (CID 154506990) is 1-isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexene.
What is the SMILES notation for 1-isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexene?
The canonical SMILES for 1-isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexene is CC1(C)C=C(N=C=O)CC(C)(CN=C=O)C1.
What is the InChIKey of 1-isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexene?
The InChIKey is NAMSWTSYRNWRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h4H,5-7H2,1-3H3.
What are the key properties of 1-isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexene?
1-isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexene has a molecular weight of 220.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexene is sourced from PubChem (CID 154506990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).