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

C9H12N2O2 — CID 77069594

IUPAC1-but-3-ynyl-5-methyl-1,3-diazinane-2,4-dione
SMILESC#CCCN1CC(C)C(=O)NC1=O
InChIInChI=1S/C9H12N2O2/c1-3-4-5-11-6-7(2)8(12)10-9(11)13/h1,7H,4-6H2,2H3,(H,10,12,13)
InChIKeyHEXDQDYZEQWZLM-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.20
Rot. Bonds2

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

1-but-3-ynyl-5-methyl-1,3-diazinane-2,4-dione (PubChem CID 77069594) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-but-3-ynyl-5-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-but-3-ynyl-5-methyl-1,3-diazinane-2,4-dione
PubChem CID77069594
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-but-3-ynyl-5-methyl-1,3-diazinane-2,4-dione
SMILESC#CCCN1CC(C)C(=O)NC1=O
InChIInChI=1S/C9H12N2O2/c1-3-4-5-11-6-7(2)8(12)10-9(11)13/h1,7H,4-6H2,2H3,(H,10,12,13)
InChIKeyHEXDQDYZEQWZLM-UHFFFAOYSA-N
XLogP0.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-5-methyl-1,3-diazinane-2,4-dione?
The IUPAC name of 1-but-3-ynyl-5-methyl-1,3-diazinane-2,4-dione (CID 77069594) is 1-but-3-ynyl-5-methyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-but-3-ynyl-5-methyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-but-3-ynyl-5-methyl-1,3-diazinane-2,4-dione is C#CCCN1CC(C)C(=O)NC1=O.
What is the InChIKey of 1-but-3-ynyl-5-methyl-1,3-diazinane-2,4-dione?
The InChIKey is HEXDQDYZEQWZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-4-5-11-6-7(2)8(12)10-9(11)13/h1,7H,4-6H2,2H3,(H,10,12,13).
What are the key properties of 1-but-3-ynyl-5-methyl-1,3-diazinane-2,4-dione?
1-but-3-ynyl-5-methyl-1,3-diazinane-2,4-dione has a molecular weight of 180.21 g/mol, XLogP of 0.20, 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-5-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 77069594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).