(2E)-4-chloro-3-oxo-2-(2-oxopropoxyimino)butanoic acid

C7H8ClNO5 — CID 91264155

IUPAC(2E)-4-chloro-3-oxo-2-(2-oxopropoxyimino)butanoic acid
SMILESCC(=O)CO/N=C(/C(=O)O)C(=O)CCl
InChIInChI=1S/C7H8ClNO5/c1-4(10)3-14-9-6(7(12)13)5(11)2-8/h2-3H2,1H3,(H,12,13)/b9-6+
InChIKeyGIMLFARUQCDJKJ-RMKNXTFCSA-N
MW221.60 g/mol
LogP-0.16
Rot. Bonds6

About (2E)-4-chloro-3-oxo-2-(2-oxopropoxyimino)butanoic acid

(2E)-4-chloro-3-oxo-2-(2-oxopropoxyimino)butanoic acid (PubChem CID 91264155) has the molecular formula C7H8ClNO5 and a molecular weight of 221.60 g/mol. Its IUPAC name is (2E)-4-chloro-3-oxo-2-(2-oxopropoxyimino)butanoic acid.

Molecular Properties

Compound Name(2E)-4-chloro-3-oxo-2-(2-oxopropoxyimino)butanoic acid
PubChem CID91264155
Molecular FormulaC7H8ClNO5
Molecular Weight221.60 g/mol
Exact Mass221.01
IUPAC Name(2E)-4-chloro-3-oxo-2-(2-oxopropoxyimino)butanoic acid
SMILESCC(=O)CO/N=C(/C(=O)O)C(=O)CCl
InChIInChI=1S/C7H8ClNO5/c1-4(10)3-14-9-6(7(12)13)5(11)2-8/h2-3H2,1H3,(H,12,13)/b9-6+
InChIKeyGIMLFARUQCDJKJ-RMKNXTFCSA-N
XLogP-0.16
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.60
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-chloro-3-oxo-2-(2-oxopropoxyimino)butanoic acid?
The IUPAC name of (2E)-4-chloro-3-oxo-2-(2-oxopropoxyimino)butanoic acid (CID 91264155) is (2E)-4-chloro-3-oxo-2-(2-oxopropoxyimino)butanoic acid.
What is the SMILES notation for (2E)-4-chloro-3-oxo-2-(2-oxopropoxyimino)butanoic acid?
The canonical SMILES for (2E)-4-chloro-3-oxo-2-(2-oxopropoxyimino)butanoic acid is CC(=O)CO/N=C(/C(=O)O)C(=O)CCl.
What is the InChIKey of (2E)-4-chloro-3-oxo-2-(2-oxopropoxyimino)butanoic acid?
The InChIKey is GIMLFARUQCDJKJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C7H8ClNO5/c1-4(10)3-14-9-6(7(12)13)5(11)2-8/h2-3H2,1H3,(H,12,13)/b9-6+.
What are the key properties of (2E)-4-chloro-3-oxo-2-(2-oxopropoxyimino)butanoic acid?
(2E)-4-chloro-3-oxo-2-(2-oxopropoxyimino)butanoic acid has a molecular weight of 221.60 g/mol, XLogP of -0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-chloro-3-oxo-2-(2-oxopropoxyimino)butanoic acid is sourced from PubChem (CID 91264155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).