ethyl 3,6-dimethylazepine-1-carboxylate

C11H15NO2 — CID 86001822

IUPACethyl 3,6-dimethylazepine-1-carboxylate
SMILESCCOC(=O)N1C=C(C)C=CC(C)=C1
InChIInChI=1S/C11H15NO2/c1-4-14-11(13)12-7-9(2)5-6-10(3)8-12/h5-8H,4H2,1-3H3
InChIKeyWPGPFUUJXNPPGH-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.82
Rot. Bonds1

About ethyl 3,6-dimethylazepine-1-carboxylate

ethyl 3,6-dimethylazepine-1-carboxylate (PubChem CID 86001822) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is ethyl 3,6-dimethylazepine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,6-dimethylazepine-1-carboxylate
PubChem CID86001822
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Nameethyl 3,6-dimethylazepine-1-carboxylate
SMILESCCOC(=O)N1C=C(C)C=CC(C)=C1
InChIInChI=1S/C11H15NO2/c1-4-14-11(13)12-7-9(2)5-6-10(3)8-12/h5-8H,4H2,1-3H3
InChIKeyWPGPFUUJXNPPGH-UHFFFAOYSA-N
XLogP2.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 1H-azepine-1-carboxylate
CID 564215
Methyl 4,5-dimethyl-1H-azepine-1-carboxylate
CID 53439902
Ethyl 3,6-ditert-butylazepine-1-carboxylate
CID 12884771
Methyl 4-methylazepine-1-carboxylate
CID 21766426
Ethyl 2,5-dimethylazepine-1-carboxylate
CID 21821144
butyl 5-methyl-2H-pyridine-1-carboxylate
CID 176427874
1H-Azepine-1-carboxylic acid, 3-methyl-, methyl ester
CID 584072
Ethyl 8-azaspiro[4.5]deca-1,3,6,9-tetraene-8-carboxylate
CID 12391527
Ethyl 2-propan-2-ylazepine-1-carboxylate
CID 21821812
ethyl 2,4-dimethyl-2H-pyridine-1-carboxylate
CID 13415533
Methyl 2-benzazepine-2-carboxylate
CID 13811240
3-(5-Methylcyclohepta-1,4,6-trien-1-yl)-1,3-oxazol-2-one
CID 70342283

Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-dimethylazepine-1-carboxylate?
The IUPAC name of ethyl 3,6-dimethylazepine-1-carboxylate (CID 86001822) is ethyl 3,6-dimethylazepine-1-carboxylate.
What is the SMILES notation for ethyl 3,6-dimethylazepine-1-carboxylate?
The canonical SMILES for ethyl 3,6-dimethylazepine-1-carboxylate is CCOC(=O)N1C=C(C)C=CC(C)=C1.
What is the InChIKey of ethyl 3,6-dimethylazepine-1-carboxylate?
The InChIKey is WPGPFUUJXNPPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-4-14-11(13)12-7-9(2)5-6-10(3)8-12/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 3,6-dimethylazepine-1-carboxylate?
ethyl 3,6-dimethylazepine-1-carboxylate has a molecular weight of 193.25 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-dimethylazepine-1-carboxylate is sourced from PubChem (CID 86001822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).