methyl 3,6-dimethylazepine-1-carboxylate

C10H13NO2 — CID 14927384

IUPACmethyl 3,6-dimethylazepine-1-carboxylate
SMILESCOC(=O)N1C=C(C)C=CC(C)=C1
InChIInChI=1S/C10H13NO2/c1-8-4-5-9(2)7-11(6-8)10(12)13-3/h4-7H,1-3H3
InChIKeySTABFTZZALXRCF-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.43
Rot. Bonds

About methyl 3,6-dimethylazepine-1-carboxylate

methyl 3,6-dimethylazepine-1-carboxylate (PubChem CID 14927384) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is methyl 3,6-dimethylazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,6-dimethylazepine-1-carboxylate
PubChem CID14927384
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Namemethyl 3,6-dimethylazepine-1-carboxylate
SMILESCOC(=O)N1C=C(C)C=CC(C)=C1
InChIInChI=1S/C10H13NO2/c1-8-4-5-9(2)7-11(6-8)10(12)13-3/h4-7H,1-3H3
InChIKeySTABFTZZALXRCF-UHFFFAOYSA-N
XLogP2.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 3,6-ditert-butylazepine-1-carboxylate
CID 12957575
Methyl 4,5-dimethyl-1H-azepine-1-carboxylate
CID 53439902
1H-Azepine-1-carboxylic acid methyl ester
CID 11087410
methyl 3-ethyl-1(6H)-pyridinecarboxylate
CID 12565505
Methyl 2,5-dimethylazepine-1-carboxylate
CID 14927383
Methyl 4-methylazepine-1-carboxylate
CID 21766426
Ethyl 3,6-dimethylazepine-1-carboxylate
CID 86001822
1H-Azepine-1-carboxylic acid, 3-methyl-, methyl ester
CID 584072
methyl 3-ethyl-2H-pyridine-1-carboxylate
CID 12520276
Methyl 2-benzazepine-2-carboxylate
CID 13811240
N-[(1Z)-2,4-dimethylpenta-1,3-dienyl]-N-methylformamide
CID 145172102
N-[(1Z,3Z)-2-ethylpenta-1,3-dienyl]-N-methylformamide
CID 166958378

Frequently Asked Questions

What is the IUPAC name of methyl 3,6-dimethylazepine-1-carboxylate?
The IUPAC name of methyl 3,6-dimethylazepine-1-carboxylate (CID 14927384) is methyl 3,6-dimethylazepine-1-carboxylate.
What is the SMILES notation for methyl 3,6-dimethylazepine-1-carboxylate?
The canonical SMILES for methyl 3,6-dimethylazepine-1-carboxylate is COC(=O)N1C=C(C)C=CC(C)=C1.
What is the InChIKey of methyl 3,6-dimethylazepine-1-carboxylate?
The InChIKey is STABFTZZALXRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-8-4-5-9(2)7-11(6-8)10(12)13-3/h4-7H,1-3H3.
What are the key properties of methyl 3,6-dimethylazepine-1-carboxylate?
methyl 3,6-dimethylazepine-1-carboxylate has a molecular weight of 179.22 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-dimethylazepine-1-carboxylate is sourced from PubChem (CID 14927384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).