methyl 7-methyl-2H-azepine-4-carboxylate

C9H11NO2 — CID 142828308

IUPACmethyl 7-methyl-2H-azepine-4-carboxylate
SMILESCOC(=O)C1=CCN=C(C)C=C1
InChIInChI=1S/C9H11NO2/c1-7-3-4-8(5-6-10-7)9(11)12-2/h3-5H,6H2,1-2H3
InChIKeyVPZUSJPGGUPDJU-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.12
Rot. Bonds1

About methyl 7-methyl-2H-azepine-4-carboxylate

methyl 7-methyl-2H-azepine-4-carboxylate (PubChem CID 142828308) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is methyl 7-methyl-2H-azepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-2H-azepine-4-carboxylate
PubChem CID142828308
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Namemethyl 7-methyl-2H-azepine-4-carboxylate
SMILESCOC(=O)C1=CCN=C(C)C=C1
InChIInChI=1S/C9H11NO2/c1-7-3-4-8(5-6-10-7)9(11)12-2/h3-5H,6H2,1-2H3
InChIKeyVPZUSJPGGUPDJU-UHFFFAOYSA-N
XLogP1.12
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-fluoro-2H-indole-5-carboxylate
CID 150743225
Methyl 2-methoxy-3H-azepine-5-carboxylate
CID 13225920
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CID 67807430
Methyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride
CID 70456484
Prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate
CID 70456587
(5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate
CID 71138787
methyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate
CID 90005211
Methyl 5-amino-2-(3-aminoprop-1-enyl)-4-iminopent-2-enoate
CID 90984314
methyl 6-chloro-2-ethyl-7-methyl-2H-azepine-4-carboxylate
CID 123266199
methyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate
CID 123289253
Methyl 2-methylidene-5-propyliminopent-3-enoate
CID 123424378
Methyl 3,3-dimethyl-5-methyliminocyclohepta-1,6-diene-1-carboxylate
CID 123718506

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-2H-azepine-4-carboxylate?
The IUPAC name of methyl 7-methyl-2H-azepine-4-carboxylate (CID 142828308) is methyl 7-methyl-2H-azepine-4-carboxylate.
What is the SMILES notation for methyl 7-methyl-2H-azepine-4-carboxylate?
The canonical SMILES for methyl 7-methyl-2H-azepine-4-carboxylate is COC(=O)C1=CCN=C(C)C=C1.
What is the InChIKey of methyl 7-methyl-2H-azepine-4-carboxylate?
The InChIKey is VPZUSJPGGUPDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-7-3-4-8(5-6-10-7)9(11)12-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 7-methyl-2H-azepine-4-carboxylate?
methyl 7-methyl-2H-azepine-4-carboxylate has a molecular weight of 165.19 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-2H-azepine-4-carboxylate is sourced from PubChem (CID 142828308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).