methyl 6-chloro-2-ethyl-7-methyl-2H-azepine-4-carboxylate

C11H14ClNO2 — CID 123266199

IUPACmethyl 6-chloro-2-ethyl-7-methyl-2H-azepine-4-carboxylate
SMILESCCC1C=C(C(=O)OC)C=C(Cl)C(C)=N1
InChIInChI=1S/C11H14ClNO2/c1-4-9-5-8(11(14)15-3)6-10(12)7(2)13-9/h5-6,9H,4H2,1-3H3
InChIKeyBUTCHGZGIPFFQS-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.46
Rot. Bonds2

About methyl 6-chloro-2-ethyl-7-methyl-2H-azepine-4-carboxylate

methyl 6-chloro-2-ethyl-7-methyl-2H-azepine-4-carboxylate (PubChem CID 123266199) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is methyl 6-chloro-2-ethyl-7-methyl-2H-azepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-ethyl-7-methyl-2H-azepine-4-carboxylate
PubChem CID123266199
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Namemethyl 6-chloro-2-ethyl-7-methyl-2H-azepine-4-carboxylate
SMILESCCC1C=C(C(=O)OC)C=C(Cl)C(C)=N1
InChIInChI=1S/C11H14ClNO2/c1-4-9-5-8(11(14)15-3)6-10(12)7(2)13-9/h5-6,9H,4H2,1-3H3
InChIKeyBUTCHGZGIPFFQS-UHFFFAOYSA-N
XLogP2.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-ethyl-7-methyl-2H-azepine-4-carboxylate?
The IUPAC name of methyl 6-chloro-2-ethyl-7-methyl-2H-azepine-4-carboxylate (CID 123266199) is methyl 6-chloro-2-ethyl-7-methyl-2H-azepine-4-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-ethyl-7-methyl-2H-azepine-4-carboxylate?
The canonical SMILES for methyl 6-chloro-2-ethyl-7-methyl-2H-azepine-4-carboxylate is CCC1C=C(C(=O)OC)C=C(Cl)C(C)=N1.
What is the InChIKey of methyl 6-chloro-2-ethyl-7-methyl-2H-azepine-4-carboxylate?
The InChIKey is BUTCHGZGIPFFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-4-9-5-8(11(14)15-3)6-10(12)7(2)13-9/h5-6,9H,4H2,1-3H3.
What are the key properties of methyl 6-chloro-2-ethyl-7-methyl-2H-azepine-4-carboxylate?
methyl 6-chloro-2-ethyl-7-methyl-2H-azepine-4-carboxylate has a molecular weight of 227.69 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-ethyl-7-methyl-2H-azepine-4-carboxylate is sourced from PubChem (CID 123266199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).