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

C12H18N2O3 — CID 175544654

IUPAC(5-cyano-1,2,2-trimethyl-4-oxocyclohexyl)methyl carbamate
SMILESCC1(C)CC(=O)C(C#N)CC1(C)COC(N)=O
InChIInChI=1S/C12H18N2O3/c1-11(2)5-9(15)8(6-13)4-12(11,3)7-17-10(14)16/h8H,4-5,7H2,1-3H3,(H2,14,16)
InChIKeyGTRUSFDLBLCPKP-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.62
Rot. Bonds2

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

(5-cyano-1,2,2-trimethyl-4-oxocyclohexyl)methyl carbamate (PubChem CID 175544654) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (5-cyano-1,2,2-trimethyl-4-oxocyclohexyl)methyl carbamate.

Molecular Properties

Compound Name(5-cyano-1,2,2-trimethyl-4-oxocyclohexyl)methyl carbamate
PubChem CID175544654
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(5-cyano-1,2,2-trimethyl-4-oxocyclohexyl)methyl carbamate
SMILESCC1(C)CC(=O)C(C#N)CC1(C)COC(N)=O
InChIInChI=1S/C12H18N2O3/c1-11(2)5-9(15)8(6-13)4-12(11,3)7-17-10(14)16/h8H,4-5,7H2,1-3H3,(H2,14,16)
InChIKeyGTRUSFDLBLCPKP-UHFFFAOYSA-N
XLogP1.62
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of (5-cyano-1,2,2-trimethyl-4-oxocyclohexyl)methyl carbamate?
The IUPAC name of (5-cyano-1,2,2-trimethyl-4-oxocyclohexyl)methyl carbamate (CID 175544654) is (5-cyano-1,2,2-trimethyl-4-oxocyclohexyl)methyl carbamate.
What is the SMILES notation for (5-cyano-1,2,2-trimethyl-4-oxocyclohexyl)methyl carbamate?
The canonical SMILES for (5-cyano-1,2,2-trimethyl-4-oxocyclohexyl)methyl carbamate is CC1(C)CC(=O)C(C#N)CC1(C)COC(N)=O.
What is the InChIKey of (5-cyano-1,2,2-trimethyl-4-oxocyclohexyl)methyl carbamate?
The InChIKey is GTRUSFDLBLCPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-11(2)5-9(15)8(6-13)4-12(11,3)7-17-10(14)16/h8H,4-5,7H2,1-3H3,(H2,14,16).
What are the key properties of (5-cyano-1,2,2-trimethyl-4-oxocyclohexyl)methyl carbamate?
(5-cyano-1,2,2-trimethyl-4-oxocyclohexyl)methyl carbamate has a molecular weight of 238.29 g/mol, XLogP of 1.62, 2 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)methyl carbamate is sourced from PubChem (CID 175544654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).