2-methoxycarbonyliminopropanoic acid

C5H7NO4 — CID 57170397

IUPAC2-methoxycarbonyliminopropanoic acid
SMILESCOC(=O)N=C(C)C(=O)O
InChIInChI=1S/C5H7NO4/c1-3(4(7)8)6-5(9)10-2/h1-2H3,(H,7,8)
InChIKeyHRPDCOGDUSXRGY-UHFFFAOYSA-N
MW145.11 g/mol
LogP0.30
Rot. Bonds1

About 2-methoxycarbonyliminopropanoic acid

2-methoxycarbonyliminopropanoic acid (PubChem CID 57170397) has the molecular formula C5H7NO4 and a molecular weight of 145.11 g/mol. Its IUPAC name is 2-methoxycarbonyliminopropanoic acid.

Molecular Properties

Compound Name2-methoxycarbonyliminopropanoic acid
PubChem CID57170397
Molecular FormulaC5H7NO4
Molecular Weight145.11 g/mol
Exact Mass145.04
IUPAC Name2-methoxycarbonyliminopropanoic acid
SMILESCOC(=O)N=C(C)C(=O)O
InChIInChI=1S/C5H7NO4/c1-3(4(7)8)6-5(9)10-2/h1-2H3,(H,7,8)
InChIKeyHRPDCOGDUSXRGY-UHFFFAOYSA-N
XLogP0.30
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.11
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyliminopropanoic acid?
The IUPAC name of 2-methoxycarbonyliminopropanoic acid (CID 57170397) is 2-methoxycarbonyliminopropanoic acid.
What is the SMILES notation for 2-methoxycarbonyliminopropanoic acid?
The canonical SMILES for 2-methoxycarbonyliminopropanoic acid is COC(=O)N=C(C)C(=O)O.
What is the InChIKey of 2-methoxycarbonyliminopropanoic acid?
The InChIKey is HRPDCOGDUSXRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO4/c1-3(4(7)8)6-5(9)10-2/h1-2H3,(H,7,8).
What are the key properties of 2-methoxycarbonyliminopropanoic acid?
2-methoxycarbonyliminopropanoic acid has a molecular weight of 145.11 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyliminopropanoic acid is sourced from PubChem (CID 57170397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).