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

C13H17NO2 — CID 10878651

IUPAC1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione
SMILESCC(C)N1CCCCC2=CC(=O)C(=O)C=C21
InChIInChI=1S/C13H17NO2/c1-9(2)14-6-4-3-5-10-7-12(15)13(16)8-11(10)14/h7-9H,3-6H2,1-2H3
InChIKeyASHWBLDCFWFQKK-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.84
Rot. Bonds1

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

1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione (PubChem CID 10878651) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione.

Molecular Properties

Compound Name1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione
PubChem CID10878651
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione
SMILESCC(C)N1CCCCC2=CC(=O)C(=O)C=C21
InChIInChI=1S/C13H17NO2/c1-9(2)14-6-4-3-5-10-7-12(15)13(16)8-11(10)14/h7-9H,3-6H2,1-2H3
InChIKeyASHWBLDCFWFQKK-UHFFFAOYSA-N
XLogP1.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.84
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 1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione?
The IUPAC name of 1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione (CID 10878651) is 1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione.
What is the SMILES notation for 1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione?
The canonical SMILES for 1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione is CC(C)N1CCCCC2=CC(=O)C(=O)C=C21.
What is the InChIKey of 1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione?
The InChIKey is ASHWBLDCFWFQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(2)14-6-4-3-5-10-7-12(15)13(16)8-11(10)14/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione?
1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione has a molecular weight of 219.28 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine-7,8-dione is sourced from PubChem (CID 10878651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).