1-propan-2-yl-1,4-diazepane-2,7-dione

C8H14N2O2 — CID 155459957

IUPAC1-propan-2-yl-1,4-diazepane-2,7-dione
SMILESCC(C)N1C(=O)CCNCC1=O
InChIInChI=1S/C8H14N2O2/c1-6(2)10-7(11)3-4-9-5-8(10)12/h6,9H,3-5H2,1-2H3
InChIKeyUPPBUXNGTTZRQD-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.26
Rot. Bonds1

About 1-propan-2-yl-1,4-diazepane-2,7-dione

1-propan-2-yl-1,4-diazepane-2,7-dione (PubChem CID 155459957) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-propan-2-yl-1,4-diazepane-2,7-dione.

Molecular Properties

Compound Name1-propan-2-yl-1,4-diazepane-2,7-dione
PubChem CID155459957
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name1-propan-2-yl-1,4-diazepane-2,7-dione
SMILESCC(C)N1C(=O)CCNCC1=O
InChIInChI=1S/C8H14N2O2/c1-6(2)10-7(11)3-4-9-5-8(10)12/h6,9H,3-5H2,1-2H3
InChIKeyUPPBUXNGTTZRQD-UHFFFAOYSA-N
XLogP-0.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-1,4-diazepane-2,7-dione?
The IUPAC name of 1-propan-2-yl-1,4-diazepane-2,7-dione (CID 155459957) is 1-propan-2-yl-1,4-diazepane-2,7-dione.
What is the SMILES notation for 1-propan-2-yl-1,4-diazepane-2,7-dione?
The canonical SMILES for 1-propan-2-yl-1,4-diazepane-2,7-dione is CC(C)N1C(=O)CCNCC1=O.
What is the InChIKey of 1-propan-2-yl-1,4-diazepane-2,7-dione?
The InChIKey is UPPBUXNGTTZRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-6(2)10-7(11)3-4-9-5-8(10)12/h6,9H,3-5H2,1-2H3.
What are the key properties of 1-propan-2-yl-1,4-diazepane-2,7-dione?
1-propan-2-yl-1,4-diazepane-2,7-dione has a molecular weight of 170.21 g/mol, XLogP of -0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-1,4-diazepane-2,7-dione is sourced from PubChem (CID 155459957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).