methyl 4,5-dimethylazepine-1-carboxylate

C10H13NO2 — CID 53439902

IUPACmethyl 4,5-dimethylazepine-1-carboxylate
SMILESCOC(=O)N1C=CC(C)=C(C)C=C1
InChIInChI=1S/C10H13NO2/c1-8-4-6-11(10(12)13-3)7-5-9(8)2/h4-7H,1-3H3
InChIKeyNQYRNLORFPHZDE-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.43
Rot. Bonds

About methyl 4,5-dimethylazepine-1-carboxylate

methyl 4,5-dimethylazepine-1-carboxylate (PubChem CID 53439902) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is methyl 4,5-dimethylazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethylazepine-1-carboxylate
PubChem CID53439902
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Namemethyl 4,5-dimethylazepine-1-carboxylate
SMILESCOC(=O)N1C=CC(C)=C(C)C=C1
InChIInChI=1S/C10H13NO2/c1-8-4-6-11(10(12)13-3)7-5-9(8)2/h4-7H,1-3H3
InChIKeyNQYRNLORFPHZDE-UHFFFAOYSA-N
XLogP2.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethylazepine-1-carboxylate?
The IUPAC name of methyl 4,5-dimethylazepine-1-carboxylate (CID 53439902) is methyl 4,5-dimethylazepine-1-carboxylate.
What is the SMILES notation for methyl 4,5-dimethylazepine-1-carboxylate?
The canonical SMILES for methyl 4,5-dimethylazepine-1-carboxylate is COC(=O)N1C=CC(C)=C(C)C=C1.
What is the InChIKey of methyl 4,5-dimethylazepine-1-carboxylate?
The InChIKey is NQYRNLORFPHZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-8-4-6-11(10(12)13-3)7-5-9(8)2/h4-7H,1-3H3.
What are the key properties of methyl 4,5-dimethylazepine-1-carboxylate?
methyl 4,5-dimethylazepine-1-carboxylate has a molecular weight of 179.22 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethylazepine-1-carboxylate is sourced from PubChem (CID 53439902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).