methyl 3-methylazepine-1-carboxylate

C9H11NO2 — CID 584072

IUPACmethyl 3-methylazepine-1-carboxylate
SMILESCOC(=O)N1C=CC=CC(C)=C1
InChIInChI=1S/C9H11NO2/c1-8-5-3-4-6-10(7-8)9(11)12-2/h3-7H,1-2H3
InChIKeyCSJDAPVAVFDJCU-UHFFFAOYSA-N
MW165.19 g/mol
LogP2.04
Rot. Bonds

About methyl 3-methylazepine-1-carboxylate

methyl 3-methylazepine-1-carboxylate (PubChem CID 584072) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is methyl 3-methylazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methylazepine-1-carboxylate
PubChem CID584072
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Namemethyl 3-methylazepine-1-carboxylate
SMILESCOC(=O)N1C=CC=CC(C)=C1
InChIInChI=1S/C9H11NO2/c1-8-5-3-4-6-10(7-8)9(11)12-2/h3-7H,1-2H3
InChIKeyCSJDAPVAVFDJCU-UHFFFAOYSA-N
XLogP2.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 3,6-ditert-butylazepine-1-carboxylate
CID 12957575
Methyl 4,5-dimethyl-1H-azepine-1-carboxylate
CID 53439902
1H-Azepine-1-carboxylic acid methyl ester
CID 11087410
methyl 3-ethyl-1(6H)-pyridinecarboxylate
CID 12565505
Methyl 2,5-di(propan-2-yl)azepine-1-carboxylate
CID 10376792
Methyl 2,5-dimethylazepine-1-carboxylate
CID 14927383
Methyl 4-methylazepine-1-carboxylate
CID 21766426
Ethyl 3,6-dimethylazepine-1-carboxylate
CID 86001822
methyl 3-ethyl-2H-pyridine-1-carboxylate
CID 12520276
Methyl 2-benzazepine-2-carboxylate
CID 13811240
2-Benzazepine-2-carboxylic acid
CID 18988106
3-(5-Methylcyclohepta-1,4,6-trien-1-yl)-1,3-oxazol-2-one
CID 70342283

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylazepine-1-carboxylate?
The IUPAC name of methyl 3-methylazepine-1-carboxylate (CID 584072) is methyl 3-methylazepine-1-carboxylate.
What is the SMILES notation for methyl 3-methylazepine-1-carboxylate?
The canonical SMILES for methyl 3-methylazepine-1-carboxylate is COC(=O)N1C=CC=CC(C)=C1.
What is the InChIKey of methyl 3-methylazepine-1-carboxylate?
The InChIKey is CSJDAPVAVFDJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-8-5-3-4-6-10(7-8)9(11)12-2/h3-7H,1-2H3.
What are the key properties of methyl 3-methylazepine-1-carboxylate?
methyl 3-methylazepine-1-carboxylate has a molecular weight of 165.19 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylazepine-1-carboxylate is sourced from PubChem (CID 584072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).