ethyl 4-methyl-1H-azepine-2-carboxylate

C10H13NO2 — CID 122519599

IUPACethyl 4-methyl-1H-azepine-2-carboxylate
SMILESCCOC(=O)C1=CC(C)=CC=CN1
InChIInChI=1S/C10H13NO2/c1-3-13-10(12)9-7-8(2)5-4-6-11-9/h4-7,11H,3H2,1-2H3
InChIKeyGKQDKNNIKHBMHN-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.50
Rot. Bonds2

About ethyl 4-methyl-1H-azepine-2-carboxylate

ethyl 4-methyl-1H-azepine-2-carboxylate (PubChem CID 122519599) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is ethyl 4-methyl-1H-azepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-1H-azepine-2-carboxylate
PubChem CID122519599
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Nameethyl 4-methyl-1H-azepine-2-carboxylate
SMILESCCOC(=O)C1=CC(C)=CC=CN1
InChIInChI=1S/C10H13NO2/c1-3-13-10(12)9-7-8(2)5-4-6-11-9/h4-7,11H,3H2,1-2H3
InChIKeyGKQDKNNIKHBMHN-UHFFFAOYSA-N
XLogP1.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1H-azepine-2-carboxylate?
The IUPAC name of ethyl 4-methyl-1H-azepine-2-carboxylate (CID 122519599) is ethyl 4-methyl-1H-azepine-2-carboxylate.
What is the SMILES notation for ethyl 4-methyl-1H-azepine-2-carboxylate?
The canonical SMILES for ethyl 4-methyl-1H-azepine-2-carboxylate is CCOC(=O)C1=CC(C)=CC=CN1.
What is the InChIKey of ethyl 4-methyl-1H-azepine-2-carboxylate?
The InChIKey is GKQDKNNIKHBMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-13-10(12)9-7-8(2)5-4-6-11-9/h4-7,11H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-1H-azepine-2-carboxylate?
ethyl 4-methyl-1H-azepine-2-carboxylate has a molecular weight of 179.22 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1H-azepine-2-carboxylate is sourced from PubChem (CID 122519599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).