methyl 3-methyl-3H-azepine-7-carboxylate

C9H11NO2 — CID 134384068

IUPACmethyl 3-methyl-3H-azepine-7-carboxylate
SMILESCOC(=O)C1=CC=CC(C)C=N1
InChIInChI=1S/C9H11NO2/c1-7-4-3-5-8(10-6-7)9(11)12-2/h3-7H,1-2H3
InChIKeyFZVRFHHBKHTJHP-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.32
Rot. Bonds1

About methyl 3-methyl-3H-azepine-7-carboxylate

methyl 3-methyl-3H-azepine-7-carboxylate (PubChem CID 134384068) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is methyl 3-methyl-3H-azepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-3H-azepine-7-carboxylate
PubChem CID134384068
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Namemethyl 3-methyl-3H-azepine-7-carboxylate
SMILESCOC(=O)C1=CC=CC(C)C=N1
InChIInChI=1S/C9H11NO2/c1-7-4-3-5-8(10-6-7)9(11)12-2/h3-7H,1-2H3
InChIKeyFZVRFHHBKHTJHP-UHFFFAOYSA-N
XLogP1.32
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-3H-azepine-7-carboxylate?
The IUPAC name of methyl 3-methyl-3H-azepine-7-carboxylate (CID 134384068) is methyl 3-methyl-3H-azepine-7-carboxylate.
What is the SMILES notation for methyl 3-methyl-3H-azepine-7-carboxylate?
The canonical SMILES for methyl 3-methyl-3H-azepine-7-carboxylate is COC(=O)C1=CC=CC(C)C=N1.
What is the InChIKey of methyl 3-methyl-3H-azepine-7-carboxylate?
The InChIKey is FZVRFHHBKHTJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-7-4-3-5-8(10-6-7)9(11)12-2/h3-7H,1-2H3.
What are the key properties of methyl 3-methyl-3H-azepine-7-carboxylate?
methyl 3-methyl-3H-azepine-7-carboxylate has a molecular weight of 165.19 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-3H-azepine-7-carboxylate is sourced from PubChem (CID 134384068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).