azane;2-chloro-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid

C12H15ClN2O3 — CID 123243037

IUPACazane;2-chloro-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid
SMILESN.O=CC/N=C/c1ccc(CC(Cl)C(=O)O)cc1
InChIInChI=1S/C12H12ClNO3.H3N/c13-11(12(16)17)7-9-1-3-10(4-2-9)8-14-5-6-15;/h1-4,6,8,11H,5,7H2,(H,16,17);1H3/b14-8+;
InChIKeyYPZMCMAMMXTYLG-XHIXCECLSA-N
MW270.72 g/mol
LogP1.70
Rot. Bonds6

About azane;2-chloro-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid

azane;2-chloro-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid (PubChem CID 123243037) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is azane;2-chloro-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid.

Molecular Properties

Compound Nameazane;2-chloro-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid
PubChem CID123243037
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Nameazane;2-chloro-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid
SMILESN.O=CC/N=C/c1ccc(CC(Cl)C(=O)O)cc1
InChIInChI=1S/C12H12ClNO3.H3N/c13-11(12(16)17)7-9-1-3-10(4-2-9)8-14-5-6-15;/h1-4,6,8,11H,5,7H2,(H,16,17);1H3/b14-8+;
InChIKeyYPZMCMAMMXTYLG-XHIXCECLSA-N
XLogP1.70
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;2-chloro-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid?
The IUPAC name of azane;2-chloro-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid (CID 123243037) is azane;2-chloro-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid.
What is the SMILES notation for azane;2-chloro-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid?
The canonical SMILES for azane;2-chloro-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid is N.O=CC/N=C/c1ccc(CC(Cl)C(=O)O)cc1.
What is the InChIKey of azane;2-chloro-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid?
The InChIKey is YPZMCMAMMXTYLG-XHIXCECLSA-N. The full InChI is InChI=1S/C12H12ClNO3.H3N/c13-11(12(16)17)7-9-1-3-10(4-2-9)8-14-5-6-15;/h1-4,6,8,11H,5,7H2,(H,16,17);1H3/b14-8+;.
What are the key properties of azane;2-chloro-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid?
azane;2-chloro-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid has a molecular weight of 270.72 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-chloro-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid is sourced from PubChem (CID 123243037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).