methyl 4-oxo-1,2,3,5-tetrahydro-1-benzazepine-5-carboxylate

C12H13NO3 — CID 84684559

IUPACmethyl 4-oxo-1,2,3,5-tetrahydro-1-benzazepine-5-carboxylate
SMILESCOC(=O)C1C(=O)CCNc2ccccc21
InChIInChI=1S/C12H13NO3/c1-16-12(15)11-8-4-2-3-5-9(8)13-7-6-10(11)14/h2-5,11,13H,6-7H2,1H3
InChIKeyKUGUESOCGNDQIR-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.33
Rot. Bonds1

About methyl 4-oxo-1,2,3,5-tetrahydro-1-benzazepine-5-carboxylate

methyl 4-oxo-1,2,3,5-tetrahydro-1-benzazepine-5-carboxylate (PubChem CID 84684559) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 4-oxo-1,2,3,5-tetrahydro-1-benzazepine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-1,2,3,5-tetrahydro-1-benzazepine-5-carboxylate
PubChem CID84684559
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 4-oxo-1,2,3,5-tetrahydro-1-benzazepine-5-carboxylate
SMILESCOC(=O)C1C(=O)CCNc2ccccc21
InChIInChI=1S/C12H13NO3/c1-16-12(15)11-8-4-2-3-5-9(8)13-7-6-10(11)14/h2-5,11,13H,6-7H2,1H3
InChIKeyKUGUESOCGNDQIR-UHFFFAOYSA-N
XLogP1.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3-dihydro-1H-indole-3-carboxylate
CID 45073772
methyl 2-oxo-1,3-dihydroindene-1-carboxylate
CID 10888732
methyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate
CID 124708708
methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 83985069
methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 14218278
2,3-dihydro-1H-indole;methyl acetate
CID 160533023
tert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate
CID 124603961
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
2-(3-methoxypropoxy)ethyl 1,2,3,4-tetrahydroquinoline-4-carboxylate
CID 103178424
4-methoxy-1,2,3,4-tetrahydroquinoline
CID 82275496
methyl (2R,4R)-4-methyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 67722375
methyl 5,6-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
CID 11311593

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-1,2,3,5-tetrahydro-1-benzazepine-5-carboxylate?
The IUPAC name of methyl 4-oxo-1,2,3,5-tetrahydro-1-benzazepine-5-carboxylate (CID 84684559) is methyl 4-oxo-1,2,3,5-tetrahydro-1-benzazepine-5-carboxylate.
What is the SMILES notation for methyl 4-oxo-1,2,3,5-tetrahydro-1-benzazepine-5-carboxylate?
The canonical SMILES for methyl 4-oxo-1,2,3,5-tetrahydro-1-benzazepine-5-carboxylate is COC(=O)C1C(=O)CCNc2ccccc21.
What is the InChIKey of methyl 4-oxo-1,2,3,5-tetrahydro-1-benzazepine-5-carboxylate?
The InChIKey is KUGUESOCGNDQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-16-12(15)11-8-4-2-3-5-9(8)13-7-6-10(11)14/h2-5,11,13H,6-7H2,1H3.
What are the key properties of methyl 4-oxo-1,2,3,5-tetrahydro-1-benzazepine-5-carboxylate?
methyl 4-oxo-1,2,3,5-tetrahydro-1-benzazepine-5-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-1,2,3,5-tetrahydro-1-benzazepine-5-carboxylate is sourced from PubChem (CID 84684559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).