ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]carbamate

C13H20N2O2 — CID 4671305

IUPACethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]carbamate
SMILESCCOC(=O)NN=CC1=CCC2CC1C2(C)C
InChIInChI=1S/C13H20N2O2/c1-4-17-12(16)15-14-8-9-5-6-10-7-11(9)13(10,2)3/h5,8,10-11H,4,6-7H2,1-3H3,(H,15,16)
InChIKeyGCRFUQYZTSOAHV-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.71
Rot. Bonds3

About ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]carbamate

ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]carbamate (PubChem CID 4671305) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]carbamate
PubChem CID4671305
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nameethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]carbamate
SMILESCCOC(=O)NN=CC1=CCC2CC1C2(C)C
InChIInChI=1S/C13H20N2O2/c1-4-17-12(16)15-14-8-9-5-6-10-7-11(9)13(10,2)3/h5,8,10-11H,4,6-7H2,1-3H3,(H,15,16)
InChIKeyGCRFUQYZTSOAHV-UHFFFAOYSA-N
XLogP2.71
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]carbamate?
The IUPAC name of ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]carbamate (CID 4671305) is ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]carbamate?
The canonical SMILES for ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]carbamate is CCOC(=O)NN=CC1=CCC2CC1C2(C)C.
What is the InChIKey of ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]carbamate?
The InChIKey is GCRFUQYZTSOAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-4-17-12(16)15-14-8-9-5-6-10-7-11(9)13(10,2)3/h5,8,10-11H,4,6-7H2,1-3H3,(H,15,16).
What are the key properties of ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]carbamate?
ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]carbamate has a molecular weight of 236.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]carbamate is sourced from PubChem (CID 4671305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).