(5-cyano-1,2,2-trimethyl-4-oxocyclohexyl) carbamate

C11H16N2O3 — CID 175544690

IUPAC(5-cyano-1,2,2-trimethyl-4-oxocyclohexyl) carbamate
SMILESCC1(C)CC(=O)C(C#N)CC1(C)OC(N)=O
InChIInChI=1S/C11H16N2O3/c1-10(2)5-8(14)7(6-12)4-11(10,3)16-9(13)15/h7H,4-5H2,1-3H3,(H2,13,15)
InChIKeySAQJDZGWMQRQGF-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.37
Rot. Bonds1

About (5-cyano-1,2,2-trimethyl-4-oxocyclohexyl) carbamate

(5-cyano-1,2,2-trimethyl-4-oxocyclohexyl) carbamate (PubChem CID 175544690) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (5-cyano-1,2,2-trimethyl-4-oxocyclohexyl) carbamate.

Molecular Properties

Compound Name(5-cyano-1,2,2-trimethyl-4-oxocyclohexyl) carbamate
PubChem CID175544690
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(5-cyano-1,2,2-trimethyl-4-oxocyclohexyl) carbamate
SMILESCC1(C)CC(=O)C(C#N)CC1(C)OC(N)=O
InChIInChI=1S/C11H16N2O3/c1-10(2)5-8(14)7(6-12)4-11(10,3)16-9(13)15/h7H,4-5H2,1-3H3,(H2,13,15)
InChIKeySAQJDZGWMQRQGF-UHFFFAOYSA-N
XLogP1.37
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

CID 175503102
CID 175503102
CID 175544654
CID 175544654

Frequently Asked Questions

What is the IUPAC name of (5-cyano-1,2,2-trimethyl-4-oxocyclohexyl) carbamate?
The IUPAC name of (5-cyano-1,2,2-trimethyl-4-oxocyclohexyl) carbamate (CID 175544690) is (5-cyano-1,2,2-trimethyl-4-oxocyclohexyl) carbamate.
What is the SMILES notation for (5-cyano-1,2,2-trimethyl-4-oxocyclohexyl) carbamate?
The canonical SMILES for (5-cyano-1,2,2-trimethyl-4-oxocyclohexyl) carbamate is CC1(C)CC(=O)C(C#N)CC1(C)OC(N)=O.
What is the InChIKey of (5-cyano-1,2,2-trimethyl-4-oxocyclohexyl) carbamate?
The InChIKey is SAQJDZGWMQRQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-10(2)5-8(14)7(6-12)4-11(10,3)16-9(13)15/h7H,4-5H2,1-3H3,(H2,13,15).
What are the key properties of (5-cyano-1,2,2-trimethyl-4-oxocyclohexyl) carbamate?
(5-cyano-1,2,2-trimethyl-4-oxocyclohexyl) carbamate has a molecular weight of 224.26 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-1,2,2-trimethyl-4-oxocyclohexyl) carbamate is sourced from PubChem (CID 175544690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).