lithium;2-chloro-3-oxobutanal;hydride

C4H6ClLiO2 — CID 173414321

IUPAClithium;2-chloro-3-oxobutanal;hydride
SMILESCC(=O)C(Cl)C=O.[H-].[Li+]
InChIInChI=1S/C4H5ClO2.Li.H/c1-3(7)4(5)2-6;;/h2,4H,1H3;;/q;+1;-1
InChIKeyDMWRZBZOBJWIPP-UHFFFAOYSA-N
MW128.48 g/mol
LogP-2.50
Rot. Bonds2

About lithium;2-chloro-3-oxobutanal;hydride

lithium;2-chloro-3-oxobutanal;hydride (PubChem CID 173414321) has the molecular formula C4H6ClLiO2 and a molecular weight of 128.48 g/mol. Its IUPAC name is lithium;2-chloro-3-oxobutanal;hydride.

Molecular Properties

Compound Namelithium;2-chloro-3-oxobutanal;hydride
PubChem CID173414321
Molecular FormulaC4H6ClLiO2
Molecular Weight128.48 g/mol
Exact Mass128.02
IUPAC Namelithium;2-chloro-3-oxobutanal;hydride
SMILESCC(=O)C(Cl)C=O.[H-].[Li+]
InChIInChI=1S/C4H5ClO2.Li.H/c1-3(7)4(5)2-6;;/h2,4H,1H3;;/q;+1;-1
InChIKeyDMWRZBZOBJWIPP-UHFFFAOYSA-N
XLogP-2.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.48
LogP ≤ 5-2.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,1-dichloropropan-2-one
CID 10567
potassium 2-chloro-3-oxopropanoate
CID 87271899
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CID 173095274
2-chloro-3-oxopent-4-enal
CID 173426703
2-acetyl-3-oxobutanal;rhodium
CID 175459599
3-oxo-2-sulfanylbutanal
CID 18759412
acetic acid;benzene;chloroform
CID 161093060
lithium;acetic acid;hydride;oxalic acid
CID 174060448
acetic acid;formic acid;hydrogen peroxide
CID 172718921
lithium;magnesium;acetic acid;hydride;λ2-stannane
CID 174107240
2-formyl-3-oxobutanamide
CID 45085336
dichloromethane;3,5-dichloropentan-2-one
CID 174884835

Frequently Asked Questions

What is the IUPAC name of lithium;2-chloro-3-oxobutanal;hydride?
The IUPAC name of lithium;2-chloro-3-oxobutanal;hydride (CID 173414321) is lithium;2-chloro-3-oxobutanal;hydride.
What is the SMILES notation for lithium;2-chloro-3-oxobutanal;hydride?
The canonical SMILES for lithium;2-chloro-3-oxobutanal;hydride is CC(=O)C(Cl)C=O.[H-].[Li+].
What is the InChIKey of lithium;2-chloro-3-oxobutanal;hydride?
The InChIKey is DMWRZBZOBJWIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClO2.Li.H/c1-3(7)4(5)2-6;;/h2,4H,1H3;;/q;+1;-1.
What are the key properties of lithium;2-chloro-3-oxobutanal;hydride?
lithium;2-chloro-3-oxobutanal;hydride has a molecular weight of 128.48 g/mol, XLogP of -2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-chloro-3-oxobutanal;hydride is sourced from PubChem (CID 173414321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).