[(E)-(1-amino-2-chloroethylidene)amino] 2-methoxyacetate

C5H9ClN2O3 — CID 97184394

IUPAC[(E)-(1-amino-2-chloroethylidene)amino] 2-methoxyacetate
SMILESCOCC(=O)O/N=C(/N)CCl
InChIInChI=1S/C5H9ClN2O3/c1-10-3-5(9)11-8-4(7)2-6/h2-3H2,1H3,(H2,7,8)
InChIKeyXJWXGWDONQAUJS-UHFFFAOYSA-N
MW180.59 g/mol
LogP-0.31
Rot. Bonds4

About [(E)-(1-amino-2-chloroethylidene)amino] 2-methoxyacetate

[(E)-(1-amino-2-chloroethylidene)amino] 2-methoxyacetate (PubChem CID 97184394) has the molecular formula C5H9ClN2O3 and a molecular weight of 180.59 g/mol. Its IUPAC name is [(E)-(1-amino-2-chloroethylidene)amino] 2-methoxyacetate.

Molecular Properties

Compound Name[(E)-(1-amino-2-chloroethylidene)amino] 2-methoxyacetate
PubChem CID97184394
Molecular FormulaC5H9ClN2O3
Molecular Weight180.59 g/mol
Exact Mass180.03
IUPAC Name[(E)-(1-amino-2-chloroethylidene)amino] 2-methoxyacetate
SMILESCOCC(=O)O/N=C(/N)CCl
InChIInChI=1S/C5H9ClN2O3/c1-10-3-5(9)11-8-4(7)2-6/h2-3H2,1H3,(H2,7,8)
InChIKeyXJWXGWDONQAUJS-UHFFFAOYSA-N
XLogP-0.31
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 [(E)-(1-amino-2-chloroethylidene)amino] 2-methoxyacetate?
The IUPAC name of [(E)-(1-amino-2-chloroethylidene)amino] 2-methoxyacetate (CID 97184394) is [(E)-(1-amino-2-chloroethylidene)amino] 2-methoxyacetate.
What is the SMILES notation for [(E)-(1-amino-2-chloroethylidene)amino] 2-methoxyacetate?
The canonical SMILES for [(E)-(1-amino-2-chloroethylidene)amino] 2-methoxyacetate is COCC(=O)O/N=C(/N)CCl.
What is the InChIKey of [(E)-(1-amino-2-chloroethylidene)amino] 2-methoxyacetate?
The InChIKey is XJWXGWDONQAUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClN2O3/c1-10-3-5(9)11-8-4(7)2-6/h2-3H2,1H3,(H2,7,8).
What are the key properties of [(E)-(1-amino-2-chloroethylidene)amino] 2-methoxyacetate?
[(E)-(1-amino-2-chloroethylidene)amino] 2-methoxyacetate has a molecular weight of 180.59 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-amino-2-chloroethylidene)amino] 2-methoxyacetate is sourced from PubChem (CID 97184394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).