3-amino-3-chloroimino-2-methoxyiminopropanoic acid

C4H6ClN3O3 — CID 71342726

IUPAC3-amino-3-chloroimino-2-methoxyiminopropanoic acid
SMILESCON=C(C(=O)O)C(N)=NCl
InChIInChI=1S/C4H6ClN3O3/c1-11-8-2(4(9)10)3(6)7-5/h1H3,(H2,6,7)(H,9,10)
InChIKeyLWAQYZRXCJORPX-UHFFFAOYSA-N
MW179.56 g/mol
LogP-0.42
Rot. Bonds3

About 3-amino-3-chloroimino-2-methoxyiminopropanoic acid

3-amino-3-chloroimino-2-methoxyiminopropanoic acid (PubChem CID 71342726) has the molecular formula C4H6ClN3O3 and a molecular weight of 179.56 g/mol. Its IUPAC name is 3-amino-3-chloroimino-2-methoxyiminopropanoic acid.

Molecular Properties

Compound Name3-amino-3-chloroimino-2-methoxyiminopropanoic acid
PubChem CID71342726
Molecular FormulaC4H6ClN3O3
Molecular Weight179.56 g/mol
Exact Mass179.01
IUPAC Name3-amino-3-chloroimino-2-methoxyiminopropanoic acid
SMILESCON=C(C(=O)O)C(N)=NCl
InChIInChI=1S/C4H6ClN3O3/c1-11-8-2(4(9)10)3(6)7-5/h1H3,(H2,6,7)(H,9,10)
InChIKeyLWAQYZRXCJORPX-UHFFFAOYSA-N
XLogP-0.42
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.56
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 3-amino-3-chloroimino-2-methoxyiminopropanoic acid?
The IUPAC name of 3-amino-3-chloroimino-2-methoxyiminopropanoic acid (CID 71342726) is 3-amino-3-chloroimino-2-methoxyiminopropanoic acid.
What is the SMILES notation for 3-amino-3-chloroimino-2-methoxyiminopropanoic acid?
The canonical SMILES for 3-amino-3-chloroimino-2-methoxyiminopropanoic acid is CON=C(C(=O)O)C(N)=NCl.
What is the InChIKey of 3-amino-3-chloroimino-2-methoxyiminopropanoic acid?
The InChIKey is LWAQYZRXCJORPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClN3O3/c1-11-8-2(4(9)10)3(6)7-5/h1H3,(H2,6,7)(H,9,10).
What are the key properties of 3-amino-3-chloroimino-2-methoxyiminopropanoic acid?
3-amino-3-chloroimino-2-methoxyiminopropanoic acid has a molecular weight of 179.56 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-chloroimino-2-methoxyiminopropanoic acid is sourced from PubChem (CID 71342726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).