1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione

C10H14N2O2 — CID 64972576

IUPAC1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione
SMILESC#CCCN1CCC(=O)NC(C)C1=O
InChIInChI=1S/C10H14N2O2/c1-3-4-6-12-7-5-9(13)11-8(2)10(12)14/h1,8H,4-7H2,2H3,(H,11,13)
InChIKeyIGOLAFZKMAIZDB-UHFFFAOYSA-N
MW194.23 g/mol
LogP-0.25
Rot. Bonds2

About 1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione

1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64972576) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64972576
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione
SMILESC#CCCN1CCC(=O)NC(C)C1=O
InChIInChI=1S/C10H14N2O2/c1-3-4-6-12-7-5-9(13)11-8(2)10(12)14/h1,8H,4-7H2,2H3,(H,11,13)
InChIKeyIGOLAFZKMAIZDB-UHFFFAOYSA-N
XLogP-0.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-dimethylbutyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64883352
3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione
CID 114160159
1-[3-(dimethylamino)propyl]-3-methyl-1,4-diazepane-2,5-dione
CID 64960108
3-methyl-1-(6-methylsulfanylhexyl)-1,4-diazepane-2,5-dione
CID 114124782
3-butan-2-yl-1-but-3-ynylpiperazine-2,5-dione
CID 64972451
3-tert-butyl-1-but-3-ynylpiperazine-2,5-dione
CID 64972437
3-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane-2,5-dione
CID 106433087
3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-2,5-dione
CID 64884532
3-methyl-1-(2-prop-2-enoxypropyl)-1,4-diazepane-2,5-dione
CID 114264768
3-methyl-1-pentan-3-yl-1,4-diazepane-2,5-dione
CID 64958129
1-but-3-ynylpyrrolidine-2,5-dione
CID 11298061
11-but-3-ynyl-7,11-diazaspiro[5.6]dodecane-8,12-dione
CID 64972524

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione (CID 64972576) is 1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione is C#CCCN1CCC(=O)NC(C)C1=O.
What is the InChIKey of 1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is IGOLAFZKMAIZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-3-4-6-12-7-5-9(13)11-8(2)10(12)14/h1,8H,4-7H2,2H3,(H,11,13).
What are the key properties of 1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione?
1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 194.23 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64972576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).