2,3-dihydroxybutanoyl isocyanide;hydrate

C5H9NO4 — CID 141209144

IUPAC2,3-dihydroxybutanoyl isocyanide;hydrate
SMILESO.[C-]#[N+]C(=O)C(O)C(C)O
InChIInChI=1S/C5H7NO3.H2O/c1-3(7)4(8)5(9)6-2;/h3-4,7-8H,1H3;1H2
InChIKeyCZRRKHYNMFWPFX-UHFFFAOYSA-N
MW147.13 g/mol
LogP-1.65
Rot. Bonds2

About 2,3-dihydroxybutanoyl isocyanide;hydrate

2,3-dihydroxybutanoyl isocyanide;hydrate (PubChem CID 141209144) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is 2,3-dihydroxybutanoyl isocyanide;hydrate.

Molecular Properties

Compound Name2,3-dihydroxybutanoyl isocyanide;hydrate
PubChem CID141209144
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC Name2,3-dihydroxybutanoyl isocyanide;hydrate
SMILESO.[C-]#[N+]C(=O)C(O)C(C)O
InChIInChI=1S/C5H7NO3.H2O/c1-3(7)4(8)5(9)6-2;/h3-4,7-8H,1H3;1H2
InChIKeyCZRRKHYNMFWPFX-UHFFFAOYSA-N
XLogP-1.65
TPSA93.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 5-1.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-methylbutanoyl isocyanide
CID 177043887
(2S,3S,4S)-2,4-dihydroxy-3-methylpentanoic acid
CID 155797991
2,3-dihydroxybutanoic acid;methane;yttrium
CID 159544972
(4S,5S)-4,5-dihydroxyhexane-2,3-dione
CID 57392938
(2S,3S)-2,4-dihydroxy-3-methylpentanoic acid
CID 139665341
(2R,3S)-2,4-dihydroxy-3-methylpentanoic acid
CID 139665346
(2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one
CID 54092437
(3S,4S)-3,4-dihydroxy-2-oxopentanal
CID 130737354
(3R,4S)-1,3,4-trihydroxypentan-2-one
CID 101111958
2-isocyanopropane;urea
CID 159942097
2-hydroxypropanoic acid;tetrahydrate
CID 141343914
5,6-dihydroxyheptane-2,4-dione
CID 156702092

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanoyl isocyanide;hydrate?
The IUPAC name of 2,3-dihydroxybutanoyl isocyanide;hydrate (CID 141209144) is 2,3-dihydroxybutanoyl isocyanide;hydrate.
What is the SMILES notation for 2,3-dihydroxybutanoyl isocyanide;hydrate?
The canonical SMILES for 2,3-dihydroxybutanoyl isocyanide;hydrate is O.[C-]#[N+]C(=O)C(O)C(C)O.
What is the InChIKey of 2,3-dihydroxybutanoyl isocyanide;hydrate?
The InChIKey is CZRRKHYNMFWPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3.H2O/c1-3(7)4(8)5(9)6-2;/h3-4,7-8H,1H3;1H2.
What are the key properties of 2,3-dihydroxybutanoyl isocyanide;hydrate?
2,3-dihydroxybutanoyl isocyanide;hydrate has a molecular weight of 147.13 g/mol, XLogP of -1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanoyl isocyanide;hydrate is sourced from PubChem (CID 141209144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).