methyl 2-methoxy-3H-azepine-6-carboxylate

C9H11NO3 — CID 13225919

IUPACmethyl 2-methoxy-3H-azepine-6-carboxylate
SMILESCOC(=O)C1=CN=C(OC)CC=C1
InChIInChI=1S/C9H11NO3/c1-12-8-5-3-4-7(6-10-8)9(11)13-2/h3-4,6H,5H2,1-2H3
InChIKeyRCGHBLPMEDHIOR-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.05
Rot. Bonds1

About methyl 2-methoxy-3H-azepine-6-carboxylate

methyl 2-methoxy-3H-azepine-6-carboxylate (PubChem CID 13225919) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 2-methoxy-3H-azepine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-methoxy-3H-azepine-6-carboxylate
PubChem CID13225919
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namemethyl 2-methoxy-3H-azepine-6-carboxylate
SMILESCOC(=O)C1=CN=C(OC)CC=C1
InChIInChI=1S/C9H11NO3/c1-12-8-5-3-4-7(6-10-8)9(11)13-2/h3-4,6H,5H2,1-2H3
InChIKeyRCGHBLPMEDHIOR-UHFFFAOYSA-N
XLogP1.05
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-3H-azepine-6-carboxylate?
The IUPAC name of methyl 2-methoxy-3H-azepine-6-carboxylate (CID 13225919) is methyl 2-methoxy-3H-azepine-6-carboxylate.
What is the SMILES notation for methyl 2-methoxy-3H-azepine-6-carboxylate?
The canonical SMILES for methyl 2-methoxy-3H-azepine-6-carboxylate is COC(=O)C1=CN=C(OC)CC=C1.
What is the InChIKey of methyl 2-methoxy-3H-azepine-6-carboxylate?
The InChIKey is RCGHBLPMEDHIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-12-8-5-3-4-7(6-10-8)9(11)13-2/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 2-methoxy-3H-azepine-6-carboxylate?
methyl 2-methoxy-3H-azepine-6-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-3H-azepine-6-carboxylate is sourced from PubChem (CID 13225919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).