4-aminobut-3-yn-2-one

C4H5NO — CID 173418861

IUPAC4-aminobut-3-yn-2-one
SMILESCC(=O)C#CN
InChIInChI=1S/C4H5NO/c1-4(6)2-3-5/h5H2,1H3
InChIKeyDOBUCENQXKMATQ-UHFFFAOYSA-N
MW83.09 g/mol
LogP-0.50
Rot. Bonds

About 4-aminobut-3-yn-2-one

4-aminobut-3-yn-2-one (PubChem CID 173418861) has the molecular formula C4H5NO and a molecular weight of 83.09 g/mol. Its IUPAC name is 4-aminobut-3-yn-2-one.

Molecular Properties

Compound Name4-aminobut-3-yn-2-one
PubChem CID173418861
Molecular FormulaC4H5NO
Molecular Weight83.09 g/mol
Exact Mass83.04
IUPAC Name4-aminobut-3-yn-2-one
SMILESCC(=O)C#CN
InChIInChI=1S/C4H5NO/c1-4(6)2-3-5/h5H2,1H3
InChIKeyDOBUCENQXKMATQ-UHFFFAOYSA-N
XLogP-0.50
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.09
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hex-3-yne-2,5-dione
CID 11412356
octa-3,5-diyne-2,7-dione
CID 45085430
4-oxopent-2-ynoic acid
CID 57311770
acetamide;bismuthane
CID 174469104
4-amino-1,1,1-trifluorobut-3-yn-2-one
CID 129323372
5-hydroxyhex-3-yn-2-one
CID 160903445
4-oxopent-2-ynyl 2-oxopropanoate
CID 170672415
4-[2,4,5-tris(3-oxobut-1-ynyl)phenyl]but-3-yn-2-one
CID 118147499
acetamide
CID 139024037
6-trimethylsilylhexa-3,5-diyn-2-one
CID 11275194
5-(dimethylamino)pent-3-yn-2-one
CID 129178345
acetamide;titanium
CID 159756610

Frequently Asked Questions

What is the IUPAC name of 4-aminobut-3-yn-2-one?
The IUPAC name of 4-aminobut-3-yn-2-one (CID 173418861) is 4-aminobut-3-yn-2-one.
What is the SMILES notation for 4-aminobut-3-yn-2-one?
The canonical SMILES for 4-aminobut-3-yn-2-one is CC(=O)C#CN.
What is the InChIKey of 4-aminobut-3-yn-2-one?
The InChIKey is DOBUCENQXKMATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO/c1-4(6)2-3-5/h5H2,1H3.
What are the key properties of 4-aminobut-3-yn-2-one?
4-aminobut-3-yn-2-one has a molecular weight of 83.09 g/mol, XLogP of -0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobut-3-yn-2-one is sourced from PubChem (CID 173418861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).