4-chloro-4-imino-2-methoxy-3-oxo-2-(2-oxoethenoxy)butanoic acid

C7H6ClNO6 — CID 57356944

IUPAC4-chloro-4-imino-2-methoxy-3-oxo-2-(2-oxoethenoxy)butanoic acid
SMILES[H]/N=C(\Cl)C(=O)C(OC)(OC=C=O)C(=O)O
InChIInChI=1S/C7H6ClNO6/c1-14-7(6(12)13,15-3-2-10)4(11)5(8)9/h3,9H,1H3,(H,12,13)/b9-5-
InChIKeyPKOFQUWWEQKXAS-UITAMQMPSA-N
MW235.58 g/mol
LogP-0.44
Rot. Bonds6

About 4-chloro-4-imino-2-methoxy-3-oxo-2-(2-oxoethenoxy)butanoic acid

4-chloro-4-imino-2-methoxy-3-oxo-2-(2-oxoethenoxy)butanoic acid (PubChem CID 57356944) has the molecular formula C7H6ClNO6 and a molecular weight of 235.58 g/mol. Its IUPAC name is 4-chloro-4-imino-2-methoxy-3-oxo-2-(2-oxoethenoxy)butanoic acid.

Molecular Properties

Compound Name4-chloro-4-imino-2-methoxy-3-oxo-2-(2-oxoethenoxy)butanoic acid
PubChem CID57356944
Molecular FormulaC7H6ClNO6
Molecular Weight235.58 g/mol
Exact Mass234.99
IUPAC Name4-chloro-4-imino-2-methoxy-3-oxo-2-(2-oxoethenoxy)butanoic acid
SMILES[H]/N=C(\Cl)C(=O)C(OC)(OC=C=O)C(=O)O
InChIInChI=1S/C7H6ClNO6/c1-14-7(6(12)13,15-3-2-10)4(11)5(8)9/h3,9H,1H3,(H,12,13)/b9-5-
InChIKeyPKOFQUWWEQKXAS-UITAMQMPSA-N
XLogP-0.44
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.58
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-imino-2-methoxy-3-oxo-2-(2-oxoethenoxy)butanoic acid?
The IUPAC name of 4-chloro-4-imino-2-methoxy-3-oxo-2-(2-oxoethenoxy)butanoic acid (CID 57356944) is 4-chloro-4-imino-2-methoxy-3-oxo-2-(2-oxoethenoxy)butanoic acid.
What is the SMILES notation for 4-chloro-4-imino-2-methoxy-3-oxo-2-(2-oxoethenoxy)butanoic acid?
The canonical SMILES for 4-chloro-4-imino-2-methoxy-3-oxo-2-(2-oxoethenoxy)butanoic acid is [H]/N=C(\Cl)C(=O)C(OC)(OC=C=O)C(=O)O.
What is the InChIKey of 4-chloro-4-imino-2-methoxy-3-oxo-2-(2-oxoethenoxy)butanoic acid?
The InChIKey is PKOFQUWWEQKXAS-UITAMQMPSA-N. The full InChI is InChI=1S/C7H6ClNO6/c1-14-7(6(12)13,15-3-2-10)4(11)5(8)9/h3,9H,1H3,(H,12,13)/b9-5-.
What are the key properties of 4-chloro-4-imino-2-methoxy-3-oxo-2-(2-oxoethenoxy)butanoic acid?
4-chloro-4-imino-2-methoxy-3-oxo-2-(2-oxoethenoxy)butanoic acid has a molecular weight of 235.58 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-imino-2-methoxy-3-oxo-2-(2-oxoethenoxy)butanoic acid is sourced from PubChem (CID 57356944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).