5-[4-(isocyanatomethyl)cyclohexyl]penta-1,2-dien-1-one

C13H17NO2 — CID 170250265

IUPAC5-[4-(isocyanatomethyl)cyclohexyl]penta-1,2-dien-1-one
SMILESO=C=C=CCCC1CCC(CN=C=O)CC1
InChIInChI=1S/C13H17NO2/c15-9-3-1-2-4-12-5-7-13(8-6-12)10-14-11-16/h1,12-13H,2,4-8,10H2
InChIKeyXSVOXILYWSBCEK-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.45
Rot. Bonds5

About 5-[4-(isocyanatomethyl)cyclohexyl]penta-1,2-dien-1-one

5-[4-(isocyanatomethyl)cyclohexyl]penta-1,2-dien-1-one (PubChem CID 170250265) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 5-[4-(isocyanatomethyl)cyclohexyl]penta-1,2-dien-1-one.

Molecular Properties

Compound Name5-[4-(isocyanatomethyl)cyclohexyl]penta-1,2-dien-1-one
PubChem CID170250265
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name5-[4-(isocyanatomethyl)cyclohexyl]penta-1,2-dien-1-one
SMILESO=C=C=CCCC1CCC(CN=C=O)CC1
InChIInChI=1S/C13H17NO2/c15-9-3-1-2-4-12-5-7-13(8-6-12)10-14-11-16/h1,12-13H,2,4-8,10H2
InChIKeyXSVOXILYWSBCEK-UHFFFAOYSA-N
XLogP2.45
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(isocyanatomethyl)cyclohexyl]penta-1,2-dien-1-one?
The IUPAC name of 5-[4-(isocyanatomethyl)cyclohexyl]penta-1,2-dien-1-one (CID 170250265) is 5-[4-(isocyanatomethyl)cyclohexyl]penta-1,2-dien-1-one.
What is the SMILES notation for 5-[4-(isocyanatomethyl)cyclohexyl]penta-1,2-dien-1-one?
The canonical SMILES for 5-[4-(isocyanatomethyl)cyclohexyl]penta-1,2-dien-1-one is O=C=C=CCCC1CCC(CN=C=O)CC1.
What is the InChIKey of 5-[4-(isocyanatomethyl)cyclohexyl]penta-1,2-dien-1-one?
The InChIKey is XSVOXILYWSBCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-9-3-1-2-4-12-5-7-13(8-6-12)10-14-11-16/h1,12-13H,2,4-8,10H2.
What are the key properties of 5-[4-(isocyanatomethyl)cyclohexyl]penta-1,2-dien-1-one?
5-[4-(isocyanatomethyl)cyclohexyl]penta-1,2-dien-1-one has a molecular weight of 219.28 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(isocyanatomethyl)cyclohexyl]penta-1,2-dien-1-one is sourced from PubChem (CID 170250265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).