4-chloro-4-imino-2-methoxy-3-oxobutanoic acid

C5H6ClNO4 — CID 88644004

IUPAC4-chloro-4-imino-2-methoxy-3-oxobutanoic acid
SMILES[H]/N=C(\Cl)C(=O)C(OC)C(=O)O
InChIInChI=1S/C5H6ClNO4/c1-11-3(5(9)10)2(8)4(6)7/h3,7H,1H3,(H,9,10)/b7-4-
InChIKeyOGZRTUDOFLUFBG-DAXSKMNVSA-N
MW179.56 g/mol
LogP-0.13
Rot. Bonds4

About 4-chloro-4-imino-2-methoxy-3-oxobutanoic acid

4-chloro-4-imino-2-methoxy-3-oxobutanoic acid (PubChem CID 88644004) has the molecular formula C5H6ClNO4 and a molecular weight of 179.56 g/mol. Its IUPAC name is 4-chloro-4-imino-2-methoxy-3-oxobutanoic acid.

Molecular Properties

Compound Name4-chloro-4-imino-2-methoxy-3-oxobutanoic acid
PubChem CID88644004
Molecular FormulaC5H6ClNO4
Molecular Weight179.56 g/mol
Exact Mass179.00
IUPAC Name4-chloro-4-imino-2-methoxy-3-oxobutanoic acid
SMILES[H]/N=C(\Cl)C(=O)C(OC)C(=O)O
InChIInChI=1S/C5H6ClNO4/c1-11-3(5(9)10)2(8)4(6)7/h3,7H,1H3,(H,9,10)/b7-4-
InChIKeyOGZRTUDOFLUFBG-DAXSKMNVSA-N
XLogP-0.13
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.56
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-imino-2-methoxypropanoic acid
CID 87737958
4-imino-2-methoxy-3-oxobutanoic acid
CID 57243564
3-amino-2-methoxy-3-oxopropanoic acid
CID 19373134
methyl 2-chloro-2-oxoethanimidate
CID 88665877
2-methoxy-3-oxo-3-pyrrolidin-1-ylpropanoic acid
CID 153379158
2-methoxy-3-(2-methoxyphenyl)-3-oxopropanoic acid
CID 54172457
4-chloro-4-imino-2-methoxy-3-oxo-2-(2-oxoethenoxy)butanoic acid
CID 57356944
2-imino-3-methylbutanoyl chloride
CID 142079723
4-methoxy-3-methylpentan-2-imine
CID 174533690
(Z)-3-chloro-3-hydrazinyl-2-methoxyprop-2-enimidoyl chloride
CID 137287186
3-anilino-2-methoxy-3-oxopropanoic acid
CID 57113581
2-methoxy-3-oxo-3-pentan-2-yloxypropanoic acid
CID 141161472

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-imino-2-methoxy-3-oxobutanoic acid?
The IUPAC name of 4-chloro-4-imino-2-methoxy-3-oxobutanoic acid (CID 88644004) is 4-chloro-4-imino-2-methoxy-3-oxobutanoic acid.
What is the SMILES notation for 4-chloro-4-imino-2-methoxy-3-oxobutanoic acid?
The canonical SMILES for 4-chloro-4-imino-2-methoxy-3-oxobutanoic acid is [H]/N=C(\Cl)C(=O)C(OC)C(=O)O.
What is the InChIKey of 4-chloro-4-imino-2-methoxy-3-oxobutanoic acid?
The InChIKey is OGZRTUDOFLUFBG-DAXSKMNVSA-N. The full InChI is InChI=1S/C5H6ClNO4/c1-11-3(5(9)10)2(8)4(6)7/h3,7H,1H3,(H,9,10)/b7-4-.
What are the key properties of 4-chloro-4-imino-2-methoxy-3-oxobutanoic acid?
4-chloro-4-imino-2-methoxy-3-oxobutanoic acid has a molecular weight of 179.56 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-imino-2-methoxy-3-oxobutanoic acid is sourced from PubChem (CID 88644004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).