4-tert-butylazepine-2,7-dione

C10H13NO2 — CID 24972265

IUPAC4-tert-butylazepine-2,7-dione
SMILESCC(C)(C)c1ccc(=O)[nH]c(=O)c1
InChIInChI=1S/C10H13NO2/c1-10(2,3)7-4-5-8(12)11-9(13)6-7/h4-6H,1-3H3,(H,11,12,13)
InChIKeyDOJZXJLAUSXWGF-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.03
Rot. Bonds

About 4-tert-butylazepine-2,7-dione

4-tert-butylazepine-2,7-dione (PubChem CID 24972265) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-tert-butylazepine-2,7-dione.

Molecular Properties

Compound Name4-tert-butylazepine-2,7-dione
PubChem CID24972265
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name4-tert-butylazepine-2,7-dione
SMILESCC(C)(C)c1ccc(=O)[nH]c(=O)c1
InChIInChI=1S/C10H13NO2/c1-10(2,3)7-4-5-8(12)11-9(13)6-7/h4-6H,1-3H3,(H,11,12,13)
InChIKeyDOJZXJLAUSXWGF-UHFFFAOYSA-N
XLogP1.03
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylazepine-2,7-dione?
The IUPAC name of 4-tert-butylazepine-2,7-dione (CID 24972265) is 4-tert-butylazepine-2,7-dione.
What is the SMILES notation for 4-tert-butylazepine-2,7-dione?
The canonical SMILES for 4-tert-butylazepine-2,7-dione is CC(C)(C)c1ccc(=O)[nH]c(=O)c1.
What is the InChIKey of 4-tert-butylazepine-2,7-dione?
The InChIKey is DOJZXJLAUSXWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-10(2,3)7-4-5-8(12)11-9(13)6-7/h4-6H,1-3H3,(H,11,12,13).
What are the key properties of 4-tert-butylazepine-2,7-dione?
4-tert-butylazepine-2,7-dione has a molecular weight of 179.22 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylazepine-2,7-dione is sourced from PubChem (CID 24972265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).