methyl azepine-1-carboxylate

C8H9NO2 — CID 11087410

IUPACmethyl azepine-1-carboxylate
SMILESCOC(=O)N1C=CC=CC=C1
InChIInChI=1S/C8H9NO2/c1-11-8(10)9-6-4-2-3-5-7-9/h2-7H,1H3
InChIKeyZPTRHMXCWJANQK-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.65
Rot. Bonds

About methyl azepine-1-carboxylate

methyl azepine-1-carboxylate (PubChem CID 11087410) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is methyl azepine-1-carboxylate.

Molecular Properties

Compound Namemethyl azepine-1-carboxylate
PubChem CID11087410
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Namemethyl azepine-1-carboxylate
SMILESCOC(=O)N1C=CC=CC=C1
InChIInChI=1S/C8H9NO2/c1-11-8(10)9-6-4-2-3-5-7-9/h2-7H,1H3
InChIKeyZPTRHMXCWJANQK-UHFFFAOYSA-N
XLogP1.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl azepine-1-carboxylate?
The IUPAC name of methyl azepine-1-carboxylate (CID 11087410) is methyl azepine-1-carboxylate.
What is the SMILES notation for methyl azepine-1-carboxylate?
The canonical SMILES for methyl azepine-1-carboxylate is COC(=O)N1C=CC=CC=C1.
What is the InChIKey of methyl azepine-1-carboxylate?
The InChIKey is ZPTRHMXCWJANQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-11-8(10)9-6-4-2-3-5-7-9/h2-7H,1H3.
What are the key properties of methyl azepine-1-carboxylate?
methyl azepine-1-carboxylate has a molecular weight of 151.16 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl azepine-1-carboxylate is sourced from PubChem (CID 11087410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).