methyl 3,3-dimethyl-5-methyliminocyclohepta-1,6-diene-1-carboxylate

C12H17NO2 — CID 123718506

IUPACmethyl 3,3-dimethyl-5-methyliminocyclohepta-1,6-diene-1-carboxylate
SMILESC/N=C1\C=CC(C(=O)OC)=CC(C)(C)C1
InChIInChI=1S/C12H17NO2/c1-12(2)7-9(11(14)15-4)5-6-10(8-12)13-3/h5-7H,8H2,1-4H3/b13-10+
InChIKeyOBNKIXCKPILWGJ-JLHYYAGUSA-N
MW207.27 g/mol
LogP2.14
Rot. Bonds1

About methyl 3,3-dimethyl-5-methyliminocyclohepta-1,6-diene-1-carboxylate

methyl 3,3-dimethyl-5-methyliminocyclohepta-1,6-diene-1-carboxylate (PubChem CID 123718506) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 3,3-dimethyl-5-methyliminocyclohepta-1,6-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-5-methyliminocyclohepta-1,6-diene-1-carboxylate
PubChem CID123718506
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 3,3-dimethyl-5-methyliminocyclohepta-1,6-diene-1-carboxylate
SMILESC/N=C1\C=CC(C(=O)OC)=CC(C)(C)C1
InChIInChI=1S/C12H17NO2/c1-12(2)7-9(11(14)15-4)5-6-10(8-12)13-3/h5-7H,8H2,1-4H3/b13-10+
InChIKeyOBNKIXCKPILWGJ-JLHYYAGUSA-N
XLogP2.14
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-5-methyliminocyclohepta-1,6-diene-1-carboxylate?
The IUPAC name of methyl 3,3-dimethyl-5-methyliminocyclohepta-1,6-diene-1-carboxylate (CID 123718506) is methyl 3,3-dimethyl-5-methyliminocyclohepta-1,6-diene-1-carboxylate.
What is the SMILES notation for methyl 3,3-dimethyl-5-methyliminocyclohepta-1,6-diene-1-carboxylate?
The canonical SMILES for methyl 3,3-dimethyl-5-methyliminocyclohepta-1,6-diene-1-carboxylate is C/N=C1\C=CC(C(=O)OC)=CC(C)(C)C1.
What is the InChIKey of methyl 3,3-dimethyl-5-methyliminocyclohepta-1,6-diene-1-carboxylate?
The InChIKey is OBNKIXCKPILWGJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H17NO2/c1-12(2)7-9(11(14)15-4)5-6-10(8-12)13-3/h5-7H,8H2,1-4H3/b13-10+.
What are the key properties of methyl 3,3-dimethyl-5-methyliminocyclohepta-1,6-diene-1-carboxylate?
methyl 3,3-dimethyl-5-methyliminocyclohepta-1,6-diene-1-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-5-methyliminocyclohepta-1,6-diene-1-carboxylate is sourced from PubChem (CID 123718506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).