acetic acid;3-oxobutanenitrile

C6H9NO3 — CID 172702854

IUPACacetic acid;3-oxobutanenitrile
SMILESCC(=O)CC#N.CC(=O)O
InChIInChI=1S/C4H5NO.C2H4O2/c1-4(6)2-3-5;1-2(3)4/h2H2,1H3;1H3,(H,3,4)
InChIKeyDESCFYXDADEHNK-UHFFFAOYSA-N
MW143.14 g/mol
LogP0.58
Rot. Bonds1

About acetic acid;3-oxobutanenitrile

acetic acid;3-oxobutanenitrile (PubChem CID 172702854) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is acetic acid;3-oxobutanenitrile.

Molecular Properties

Compound Nameacetic acid;3-oxobutanenitrile
PubChem CID172702854
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Nameacetic acid;3-oxobutanenitrile
SMILESCC(=O)CC#N.CC(=O)O
InChIInChI=1S/C4H5NO.C2H4O2/c1-4(6)2-3-5;1-2(3)4/h2H2,1H3;1H3,(H,3,4)
InChIKeyDESCFYXDADEHNK-UHFFFAOYSA-N
XLogP0.58
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

sodium;hydride;3-oxobutanenitrile
CID 173052297
potassium;hydride;3-oxobutanenitrile
CID 173335106
3,5-dioxohexanenitrile
CID 14165401
2-(azanylidyne(113C)methyl)acetic acid
CID 169436842
acetic acid;pentakis(acetonitrile)
CID 173433569
acetic acid;decahydrate
CID 163997764
acetic acid;carbonocyanidic acid;hydrate
CID 173278847
acetic acid;carbonocyanidic acid
CID 87059640
N-(2-cyanoacetyl)-3-oxobutanamide
CID 12947122
3,7-dimethyl-5-oxoocta-3,6-dienenitrile
CID 175904429
potassium;acetic acid;cyanic acid;hydride
CID 174536403
acetic acid;acetonitrile;formaldehyde
CID 174459344

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-oxobutanenitrile?
The IUPAC name of acetic acid;3-oxobutanenitrile (CID 172702854) is acetic acid;3-oxobutanenitrile.
What is the SMILES notation for acetic acid;3-oxobutanenitrile?
The canonical SMILES for acetic acid;3-oxobutanenitrile is CC(=O)CC#N.CC(=O)O.
What is the InChIKey of acetic acid;3-oxobutanenitrile?
The InChIKey is DESCFYXDADEHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO.C2H4O2/c1-4(6)2-3-5;1-2(3)4/h2H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;3-oxobutanenitrile?
acetic acid;3-oxobutanenitrile has a molecular weight of 143.14 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-oxobutanenitrile is sourced from PubChem (CID 172702854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).