1-(1-cyano-4-oxocyclohexyl)propan-2-yl carbamate

C11H16N2O3 — CID 174220896

IUPAC1-(1-cyano-4-oxocyclohexyl)propan-2-yl carbamate
SMILESCC(CC1(C#N)CCC(=O)CC1)OC(N)=O
InChIInChI=1S/C11H16N2O3/c1-8(16-10(13)15)6-11(7-12)4-2-9(14)3-5-11/h8H,2-6H2,1H3,(H2,13,15)
InChIKeyDEFOGKOATXLGGN-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.51
Rot. Bonds3

About 1-(1-cyano-4-oxocyclohexyl)propan-2-yl carbamate

1-(1-cyano-4-oxocyclohexyl)propan-2-yl carbamate (PubChem CID 174220896) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-(1-cyano-4-oxocyclohexyl)propan-2-yl carbamate.

Molecular Properties

Compound Name1-(1-cyano-4-oxocyclohexyl)propan-2-yl carbamate
PubChem CID174220896
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name1-(1-cyano-4-oxocyclohexyl)propan-2-yl carbamate
SMILESCC(CC1(C#N)CCC(=O)CC1)OC(N)=O
InChIInChI=1S/C11H16N2O3/c1-8(16-10(13)15)6-11(7-12)4-2-9(14)3-5-11/h8H,2-6H2,1H3,(H2,13,15)
InChIKeyDEFOGKOATXLGGN-UHFFFAOYSA-N
XLogP1.51
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-cyano-7-oxononyl] N,N-ditritiocarbamate
CID 87665948
[1-(4-Acetylcyclohexyl)-2,2-dimethylpropyl] carbamate
CID 140689939
[(2S)-1-(1-cyano-4-oxocyclohexyl)propan-2-yl] carbamate
CID 171404555
(5-Cyano-1,2,2-trimethyl-4-oxocyclohexyl)methyl carbamate
CID 175544654
[(1R)-1-cyano-2-[(1S)-1-methyl-2-oxocyclohexyl]ethyl] acetate
CID 12020947
1-(2-Methoxypropyl)-2-oxocyclohexane-1-carbonitrile
CID 104170621
4-Methoxy-1-(2-oxopropyl)cyclohexanecarbonitrile
CID 176460520

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyano-4-oxocyclohexyl)propan-2-yl carbamate?
The IUPAC name of 1-(1-cyano-4-oxocyclohexyl)propan-2-yl carbamate (CID 174220896) is 1-(1-cyano-4-oxocyclohexyl)propan-2-yl carbamate.
What is the SMILES notation for 1-(1-cyano-4-oxocyclohexyl)propan-2-yl carbamate?
The canonical SMILES for 1-(1-cyano-4-oxocyclohexyl)propan-2-yl carbamate is CC(CC1(C#N)CCC(=O)CC1)OC(N)=O.
What is the InChIKey of 1-(1-cyano-4-oxocyclohexyl)propan-2-yl carbamate?
The InChIKey is DEFOGKOATXLGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8(16-10(13)15)6-11(7-12)4-2-9(14)3-5-11/h8H,2-6H2,1H3,(H2,13,15).
What are the key properties of 1-(1-cyano-4-oxocyclohexyl)propan-2-yl carbamate?
1-(1-cyano-4-oxocyclohexyl)propan-2-yl carbamate has a molecular weight of 224.26 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyano-4-oxocyclohexyl)propan-2-yl carbamate is sourced from PubChem (CID 174220896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).