1-[1-(isocyanatomethyl)cyclohexyl]propan-2-one

C11H17NO2 — CID 59169020

IUPAC1-[1-(isocyanatomethyl)cyclohexyl]propan-2-one
SMILESCC(=O)CC1(CN=C=O)CCCCC1
InChIInChI=1S/C11H17NO2/c1-10(14)7-11(8-12-9-13)5-3-2-4-6-11/h2-8H2,1H3
InChIKeyWUTVTWGKQKMOGI-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.25
Rot. Bonds4

About 1-[1-(isocyanatomethyl)cyclohexyl]propan-2-one

1-[1-(isocyanatomethyl)cyclohexyl]propan-2-one (PubChem CID 59169020) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-[1-(isocyanatomethyl)cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-[1-(isocyanatomethyl)cyclohexyl]propan-2-one
PubChem CID59169020
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-[1-(isocyanatomethyl)cyclohexyl]propan-2-one
SMILESCC(=O)CC1(CN=C=O)CCCCC1
InChIInChI=1S/C11H17NO2/c1-10(14)7-11(8-12-9-13)5-3-2-4-6-11/h2-8H2,1H3
InChIKeyWUTVTWGKQKMOGI-UHFFFAOYSA-N
XLogP2.25
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.25
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(isocyanatomethyl)cyclohexyl]propan-2-one?
The IUPAC name of 1-[1-(isocyanatomethyl)cyclohexyl]propan-2-one (CID 59169020) is 1-[1-(isocyanatomethyl)cyclohexyl]propan-2-one.
What is the SMILES notation for 1-[1-(isocyanatomethyl)cyclohexyl]propan-2-one?
The canonical SMILES for 1-[1-(isocyanatomethyl)cyclohexyl]propan-2-one is CC(=O)CC1(CN=C=O)CCCCC1.
What is the InChIKey of 1-[1-(isocyanatomethyl)cyclohexyl]propan-2-one?
The InChIKey is WUTVTWGKQKMOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-10(14)7-11(8-12-9-13)5-3-2-4-6-11/h2-8H2,1H3.
What are the key properties of 1-[1-(isocyanatomethyl)cyclohexyl]propan-2-one?
1-[1-(isocyanatomethyl)cyclohexyl]propan-2-one has a molecular weight of 195.26 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(isocyanatomethyl)cyclohexyl]propan-2-one is sourced from PubChem (CID 59169020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).