2-(3-chloroprop-1-enoxyimino)acetic acid

C5H6ClNO3 — CID 71411489

IUPAC2-(3-chloroprop-1-enoxyimino)acetic acid
SMILESO=C(O)C=NOC=CCCl
InChIInChI=1S/C5H6ClNO3/c6-2-1-3-10-7-4-5(8)9/h1,3-4H,2H2,(H,8,9)
InChIKeyHYKWUSBBAMATRP-UHFFFAOYSA-N
MW163.56 g/mol
LogP0.83
Rot. Bonds4

About 2-(3-chloroprop-1-enoxyimino)acetic acid

2-(3-chloroprop-1-enoxyimino)acetic acid (PubChem CID 71411489) has the molecular formula C5H6ClNO3 and a molecular weight of 163.56 g/mol. Its IUPAC name is 2-(3-chloroprop-1-enoxyimino)acetic acid.

Molecular Properties

Compound Name2-(3-chloroprop-1-enoxyimino)acetic acid
PubChem CID71411489
Molecular FormulaC5H6ClNO3
Molecular Weight163.56 g/mol
Exact Mass163.00
IUPAC Name2-(3-chloroprop-1-enoxyimino)acetic acid
SMILESO=C(O)C=NOC=CCCl
InChIInChI=1S/C5H6ClNO3/c6-2-1-3-10-7-4-5(8)9/h1,3-4H,2H2,(H,8,9)
InChIKeyHYKWUSBBAMATRP-UHFFFAOYSA-N
XLogP0.83
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.56
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 2-(3-chloroprop-1-enoxyimino)acetic acid?
The IUPAC name of 2-(3-chloroprop-1-enoxyimino)acetic acid (CID 71411489) is 2-(3-chloroprop-1-enoxyimino)acetic acid.
What is the SMILES notation for 2-(3-chloroprop-1-enoxyimino)acetic acid?
The canonical SMILES for 2-(3-chloroprop-1-enoxyimino)acetic acid is O=C(O)C=NOC=CCCl.
What is the InChIKey of 2-(3-chloroprop-1-enoxyimino)acetic acid?
The InChIKey is HYKWUSBBAMATRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClNO3/c6-2-1-3-10-7-4-5(8)9/h1,3-4H,2H2,(H,8,9).
What are the key properties of 2-(3-chloroprop-1-enoxyimino)acetic acid?
2-(3-chloroprop-1-enoxyimino)acetic acid has a molecular weight of 163.56 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroprop-1-enoxyimino)acetic acid is sourced from PubChem (CID 71411489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).