methyl 1-methyl-2,3,4,5-tetrahydroazepine-7-carboxylate

C9H15NO2 — CID 21136168

IUPACmethyl 1-methyl-2,3,4,5-tetrahydroazepine-7-carboxylate
SMILESCOC(=O)C1=CCCCCN1C
InChIInChI=1S/C9H15NO2/c1-10-7-5-3-4-6-8(10)9(11)12-2/h6H,3-5,7H2,1-2H3
InChIKeyQKQALGNGGDKXCM-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.16
Rot. Bonds1

About methyl 1-methyl-2,3,4,5-tetrahydroazepine-7-carboxylate

methyl 1-methyl-2,3,4,5-tetrahydroazepine-7-carboxylate (PubChem CID 21136168) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 1-methyl-2,3,4,5-tetrahydroazepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-2,3,4,5-tetrahydroazepine-7-carboxylate
PubChem CID21136168
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 1-methyl-2,3,4,5-tetrahydroazepine-7-carboxylate
SMILESCOC(=O)C1=CCCCCN1C
InChIInChI=1S/C9H15NO2/c1-10-7-5-3-4-6-8(10)9(11)12-2/h6H,3-5,7H2,1-2H3
InChIKeyQKQALGNGGDKXCM-UHFFFAOYSA-N
XLogP1.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-methyl-2,3,4,5-tetrahydroazepine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-2,3,4,5-tetrahydroazepine-7-carboxylate?
The IUPAC name of methyl 1-methyl-2,3,4,5-tetrahydroazepine-7-carboxylate (CID 21136168) is methyl 1-methyl-2,3,4,5-tetrahydroazepine-7-carboxylate.
What is the SMILES notation for methyl 1-methyl-2,3,4,5-tetrahydroazepine-7-carboxylate?
The canonical SMILES for methyl 1-methyl-2,3,4,5-tetrahydroazepine-7-carboxylate is COC(=O)C1=CCCCCN1C.
What is the InChIKey of methyl 1-methyl-2,3,4,5-tetrahydroazepine-7-carboxylate?
The InChIKey is QKQALGNGGDKXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-10-7-5-3-4-6-8(10)9(11)12-2/h6H,3-5,7H2,1-2H3.
What are the key properties of methyl 1-methyl-2,3,4,5-tetrahydroazepine-7-carboxylate?
methyl 1-methyl-2,3,4,5-tetrahydroazepine-7-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-2,3,4,5-tetrahydroazepine-7-carboxylate is sourced from PubChem (CID 21136168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).