methyl 4,5-dihydroazepine-1-carboxylate

C8H11NO2 — CID 15372615

IUPACmethyl 4,5-dihydroazepine-1-carboxylate
SMILESCOC(=O)N1C=CCCC=C1
InChIInChI=1S/C8H11NO2/c1-11-8(10)9-6-4-2-3-5-7-9/h4-7H,2-3H2,1H3
InChIKeyBKKVQYXUKZJURK-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.88
Rot. Bonds

About methyl 4,5-dihydroazepine-1-carboxylate

methyl 4,5-dihydroazepine-1-carboxylate (PubChem CID 15372615) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is methyl 4,5-dihydroazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dihydroazepine-1-carboxylate
PubChem CID15372615
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namemethyl 4,5-dihydroazepine-1-carboxylate
SMILESCOC(=O)N1C=CCCC=C1
InChIInChI=1S/C8H11NO2/c1-11-8(10)9-6-4-2-3-5-7-9/h4-7H,2-3H2,1H3
InChIKeyBKKVQYXUKZJURK-UHFFFAOYSA-N
XLogP1.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 4,5-dihydroazepine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 1,2,3,4-tetrahydropyridine-1-carboxylate
CID 11469123
1(4H)-pyridinecarboxylic acid, ethyl ester
CID 643367
2,3-Dihydro-pyrrole-1-carboxylic acid methyl ester
CID 2751384
1H-Azepine-1-carboxylic acid methyl ester
CID 11087410
methyl 4H-pyridine-1-carboxylate
CID 12220927
methyl 4-methyl-4H-pyridine-1-carboxylate
CID 12220932
methyl 4-ethyl-4H-pyridine-1-carboxylate
CID 12853362
methyl 4-prop-2-enyl-4H-pyridine-1-carboxylate
CID 13382555
Methyl 4-methylazepine-1-carboxylate
CID 21766426
Methyl (2R)-2-ethyl-2,3-dihydro-1H-pyrrole-1-carboxylate
CID 10909797
Ethyl 4,5-dihydroazepine-1-carboxylate
CID 12792622
4-Azabicyclo[5.1.0]octa-2,5-diene-4-carboxylic acid methyl ester
CID 71435944

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dihydroazepine-1-carboxylate?
The IUPAC name of methyl 4,5-dihydroazepine-1-carboxylate (CID 15372615) is methyl 4,5-dihydroazepine-1-carboxylate.
What is the SMILES notation for methyl 4,5-dihydroazepine-1-carboxylate?
The canonical SMILES for methyl 4,5-dihydroazepine-1-carboxylate is COC(=O)N1C=CCCC=C1.
What is the InChIKey of methyl 4,5-dihydroazepine-1-carboxylate?
The InChIKey is BKKVQYXUKZJURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-11-8(10)9-6-4-2-3-5-7-9/h4-7H,2-3H2,1H3.
What are the key properties of methyl 4,5-dihydroazepine-1-carboxylate?
methyl 4,5-dihydroazepine-1-carboxylate has a molecular weight of 153.18 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dihydroazepine-1-carboxylate is sourced from PubChem (CID 15372615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).