4,4-bis(2-isocyanatoethyl)cyclohexene

C12H16N2O2 — CID 22238591

IUPAC4,4-bis(2-isocyanatoethyl)cyclohexene
SMILESO=C=NCCC1(CCN=C=O)CC=CCC1
InChIInChI=1S/C12H16N2O2/c15-10-13-8-6-12(7-9-14-11-16)4-2-1-3-5-12/h1-2H,3-9H2
InChIKeyZYQBUWAYKXSWGQ-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.16
Rot. Bonds6

About 4,4-bis(2-isocyanatoethyl)cyclohexene

4,4-bis(2-isocyanatoethyl)cyclohexene (PubChem CID 22238591) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4,4-bis(2-isocyanatoethyl)cyclohexene.

Molecular Properties

Compound Name4,4-bis(2-isocyanatoethyl)cyclohexene
PubChem CID22238591
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4,4-bis(2-isocyanatoethyl)cyclohexene
SMILESO=C=NCCC1(CCN=C=O)CC=CCC1
InChIInChI=1S/C12H16N2O2/c15-10-13-8-6-12(7-9-14-11-16)4-2-1-3-5-12/h1-2H,3-9H2
InChIKeyZYQBUWAYKXSWGQ-UHFFFAOYSA-N
XLogP2.16
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.16
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(2-isocyanatoethyl)cyclohexene?
The IUPAC name of 4,4-bis(2-isocyanatoethyl)cyclohexene (CID 22238591) is 4,4-bis(2-isocyanatoethyl)cyclohexene.
What is the SMILES notation for 4,4-bis(2-isocyanatoethyl)cyclohexene?
The canonical SMILES for 4,4-bis(2-isocyanatoethyl)cyclohexene is O=C=NCCC1(CCN=C=O)CC=CCC1.
What is the InChIKey of 4,4-bis(2-isocyanatoethyl)cyclohexene?
The InChIKey is ZYQBUWAYKXSWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c15-10-13-8-6-12(7-9-14-11-16)4-2-1-3-5-12/h1-2H,3-9H2.
What are the key properties of 4,4-bis(2-isocyanatoethyl)cyclohexene?
4,4-bis(2-isocyanatoethyl)cyclohexene has a molecular weight of 220.27 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(2-isocyanatoethyl)cyclohexene is sourced from PubChem (CID 22238591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).