1-tert-butyl-3,6-dihydroazepine-2,7-dione

C10H15NO2 — CID 139404910

IUPAC1-tert-butyl-3,6-dihydroazepine-2,7-dione
SMILESCC(C)(C)N1C(=O)CC=CCC1=O
InChIInChI=1S/C10H15NO2/c1-10(2,3)11-8(12)6-4-5-7-9(11)13/h4-5H,6-7H2,1-3H3
InChIKeyVULAJUKJCUZQHO-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.49
Rot. Bonds

About 1-tert-butyl-3,6-dihydroazepine-2,7-dione

1-tert-butyl-3,6-dihydroazepine-2,7-dione (PubChem CID 139404910) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1-tert-butyl-3,6-dihydroazepine-2,7-dione.

Molecular Properties

Compound Name1-tert-butyl-3,6-dihydroazepine-2,7-dione
PubChem CID139404910
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1-tert-butyl-3,6-dihydroazepine-2,7-dione
SMILESCC(C)(C)N1C(=O)CC=CCC1=O
InChIInChI=1S/C10H15NO2/c1-10(2,3)11-8(12)6-4-5-7-9(11)13/h4-5H,6-7H2,1-3H3
InChIKeyVULAJUKJCUZQHO-UHFFFAOYSA-N
XLogP1.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1,4-ditert-butylpiperidine-2,6-dione
CID 23591871
1-tert-butyl-4-ethylpiperazine-2,6-dione
CID 59551373
1-tert-butyl-4-propan-2-ylpiperazine-2,6-dione
CID 59551071
benzene;3-tert-butylimidazolidine-2,4-dione
CID 70509532
1-tert-butyl-4-phenylpiperidine-2,6-dione
CID 59551400
1-methyl-3H-pyrrol-2-one
CID 5325710
4-amino-7-tert-butyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 163792033
1,4,5-tritert-butyl-3H-pyrrol-2-one
CID 167679712
1-[2-(2,5-dioxopyrrolidin-1-yl)propan-2-yl]pyrrolidine-2,5-dione
CID 58388473
1-hydroxy-3H-azepin-2-one
CID 18360057
3-tert-butyl-6-methyl-5H-pyrimidine-2,4-dione
CID 91980094
methane;2,4,6-tritert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 158665325

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,6-dihydroazepine-2,7-dione?
The IUPAC name of 1-tert-butyl-3,6-dihydroazepine-2,7-dione (CID 139404910) is 1-tert-butyl-3,6-dihydroazepine-2,7-dione.
What is the SMILES notation for 1-tert-butyl-3,6-dihydroazepine-2,7-dione?
The canonical SMILES for 1-tert-butyl-3,6-dihydroazepine-2,7-dione is CC(C)(C)N1C(=O)CC=CCC1=O.
What is the InChIKey of 1-tert-butyl-3,6-dihydroazepine-2,7-dione?
The InChIKey is VULAJUKJCUZQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-10(2,3)11-8(12)6-4-5-7-9(11)13/h4-5H,6-7H2,1-3H3.
What are the key properties of 1-tert-butyl-3,6-dihydroazepine-2,7-dione?
1-tert-butyl-3,6-dihydroazepine-2,7-dione has a molecular weight of 181.23 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,6-dihydroazepine-2,7-dione is sourced from PubChem (CID 139404910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).