3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-dione

C11H13NO2 — CID 12668030

IUPAC3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-dione
SMILESCN1CCC2=CC(=O)C(=O)C=C2CC1
InChIInChI=1S/C11H13NO2/c1-12-4-2-8-6-10(13)11(14)7-9(8)3-5-12/h6-7H,2-5H2,1H3
InChIKeyBXSLUMFKRMBPRJ-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.72
Rot. Bonds

About 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-dione

3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-dione (PubChem CID 12668030) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-dione.

Molecular Properties

Compound Name3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-dione
PubChem CID12668030
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-dione
SMILESCN1CCC2=CC(=O)C(=O)C=C2CC1
InChIInChI=1S/C11H13NO2/c1-12-4-2-8-6-10(13)11(14)7-9(8)3-5-12/h6-7H,2-5H2,1H3
InChIKeyBXSLUMFKRMBPRJ-UHFFFAOYSA-N
XLogP0.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-dione?
The IUPAC name of 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-dione (CID 12668030) is 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-dione.
What is the SMILES notation for 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-dione?
The canonical SMILES for 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-dione is CN1CCC2=CC(=O)C(=O)C=C2CC1.
What is the InChIKey of 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-dione?
The InChIKey is BXSLUMFKRMBPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-12-4-2-8-6-10(13)11(14)7-9(8)3-5-12/h6-7H,2-5H2,1H3.
What are the key properties of 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-dione?
3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-dione has a molecular weight of 191.23 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-dione is sourced from PubChem (CID 12668030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).