2-(aziridin-1-yl)butanedioic acid

C6H9NO4 — CID 11735839

IUPAC2-(aziridin-1-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)N1CC1
InChIInChI=1S/C6H9NO4/c8-5(9)3-4(6(10)11)7-1-2-7/h4H,1-3H2,(H,8,9)(H,10,11)
InChIKeyLNRCNQOJBWFQPX-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.77
Rot. Bonds4

About 2-(aziridin-1-yl)butanedioic acid

2-(aziridin-1-yl)butanedioic acid (PubChem CID 11735839) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 2-(aziridin-1-yl)butanedioic acid.

Molecular Properties

Compound Name2-(aziridin-1-yl)butanedioic acid
PubChem CID11735839
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name2-(aziridin-1-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)N1CC1
InChIInChI=1S/C6H9NO4/c8-5(9)3-4(6(10)11)7-1-2-7/h4H,1-3H2,(H,8,9)(H,10,11)
InChIKeyLNRCNQOJBWFQPX-UHFFFAOYSA-N
XLogP-0.77
TPSA77.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aziridin-1-yl)butanedioic acid?
The IUPAC name of 2-(aziridin-1-yl)butanedioic acid (CID 11735839) is 2-(aziridin-1-yl)butanedioic acid.
What is the SMILES notation for 2-(aziridin-1-yl)butanedioic acid?
The canonical SMILES for 2-(aziridin-1-yl)butanedioic acid is O=C(O)CC(C(=O)O)N1CC1.
What is the InChIKey of 2-(aziridin-1-yl)butanedioic acid?
The InChIKey is LNRCNQOJBWFQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c8-5(9)3-4(6(10)11)7-1-2-7/h4H,1-3H2,(H,8,9)(H,10,11).
What are the key properties of 2-(aziridin-1-yl)butanedioic acid?
2-(aziridin-1-yl)butanedioic acid has a molecular weight of 159.14 g/mol, XLogP of -0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aziridin-1-yl)butanedioic acid is sourced from PubChem (CID 11735839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).