methyl 1H-azepine-2-carboxylate

C8H9NO2 — CID 70074266

IUPACmethyl 1H-azepine-2-carboxylate
SMILESCOC(=O)C1=CC=CC=CN1
InChIInChI=1S/C8H9NO2/c1-11-8(10)7-5-3-2-4-6-9-7/h2-6,9H,1H3
InChIKeyVPYWSRKVRAEDHI-UHFFFAOYSA-N
MW151.16 g/mol
LogP0.72
Rot. Bonds1

About methyl 1H-azepine-2-carboxylate

methyl 1H-azepine-2-carboxylate (PubChem CID 70074266) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is methyl 1H-azepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1H-azepine-2-carboxylate
PubChem CID70074266
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Namemethyl 1H-azepine-2-carboxylate
SMILESCOC(=O)C1=CC=CC=CN1
InChIInChI=1S/C8H9NO2/c1-11-8(10)7-5-3-2-4-6-9-7/h2-6,9H,1H3
InChIKeyVPYWSRKVRAEDHI-UHFFFAOYSA-N
XLogP0.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1H-azepine-2-carboxylate?
The IUPAC name of methyl 1H-azepine-2-carboxylate (CID 70074266) is methyl 1H-azepine-2-carboxylate.
What is the SMILES notation for methyl 1H-azepine-2-carboxylate?
The canonical SMILES for methyl 1H-azepine-2-carboxylate is COC(=O)C1=CC=CC=CN1.
What is the InChIKey of methyl 1H-azepine-2-carboxylate?
The InChIKey is VPYWSRKVRAEDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-11-8(10)7-5-3-2-4-6-9-7/h2-6,9H,1H3.
What are the key properties of methyl 1H-azepine-2-carboxylate?
methyl 1H-azepine-2-carboxylate has a molecular weight of 151.16 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1H-azepine-2-carboxylate is sourced from PubChem (CID 70074266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).