disodium;2-(aziridin-1-yl)butanedioate

C6H7NNa2O4 — CID 11735838

IUPACdisodium;2-(aziridin-1-yl)butanedioate
SMILESO=C([O-])CC(C(=O)[O-])N1CC1.[Na+].[Na+]
InChIInChI=1S/C6H9NO4.2Na/c8-5(9)3-4(6(10)11)7-1-2-7;;/h4H,1-3H2,(H,8,9)(H,10,11);;/q;2*+1/p-2
InChIKeyRPLQHYWESOAJTM-UHFFFAOYSA-L
MW203.10 g/mol
LogP-9.43
Rot. Bonds4

About disodium;2-(aziridin-1-yl)butanedioate

disodium;2-(aziridin-1-yl)butanedioate (PubChem CID 11735838) has the molecular formula C6H7NNa2O4 and a molecular weight of 203.10 g/mol. Its IUPAC name is disodium;2-(aziridin-1-yl)butanedioate.

Molecular Properties

Compound Namedisodium;2-(aziridin-1-yl)butanedioate
PubChem CID11735838
Molecular FormulaC6H7NNa2O4
Molecular Weight203.10 g/mol
Exact Mass203.02
IUPAC Namedisodium;2-(aziridin-1-yl)butanedioate
SMILESO=C([O-])CC(C(=O)[O-])N1CC1.[Na+].[Na+]
InChIInChI=1S/C6H9NO4.2Na/c8-5(9)3-4(6(10)11)7-1-2-7;;/h4H,1-3H2,(H,8,9)(H,10,11);;/q;2*+1/p-2
InChIKeyRPLQHYWESOAJTM-UHFFFAOYSA-L
XLogP-9.43
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.10
LogP ≤ 5-9.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 23528355
lithium 2-(4-methyl-1,4-diazepan-1-yl)butanoate
CID 135240366
disodium;(2S)-2-hydroxybutanedioate
CID 6097189
2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium
CID 159015742
disodium;2-aminobutanedioate
CID 172873588
azanium;sodium;(2S)-2-hydroxybutanedioate
CID 141157633
sodium;2-hydroxybutanedioate;dihydrate
CID 22761792
gallium propane-1,2,3-tricarboxylate
CID 175397549
disodium bis(3-hydroxybutanoate)
CID 140970617
disilver;2-hydroxybutanedioate
CID 14299093
tris(2-hydroxybutanedioate);bis(yttrium(3+))
CID 173103435
sodium 4-hydroxy-3-(hydroxymethyl)butanoate
CID 87434725

Frequently Asked Questions

What is the IUPAC name of disodium;2-(aziridin-1-yl)butanedioate?
The IUPAC name of disodium;2-(aziridin-1-yl)butanedioate (CID 11735838) is disodium;2-(aziridin-1-yl)butanedioate.
What is the SMILES notation for disodium;2-(aziridin-1-yl)butanedioate?
The canonical SMILES for disodium;2-(aziridin-1-yl)butanedioate is O=C([O-])CC(C(=O)[O-])N1CC1.[Na+].[Na+].
What is the InChIKey of disodium;2-(aziridin-1-yl)butanedioate?
The InChIKey is RPLQHYWESOAJTM-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H9NO4.2Na/c8-5(9)3-4(6(10)11)7-1-2-7;;/h4H,1-3H2,(H,8,9)(H,10,11);;/q;2*+1/p-2.
What are the key properties of disodium;2-(aziridin-1-yl)butanedioate?
disodium;2-(aziridin-1-yl)butanedioate has a molecular weight of 203.10 g/mol, XLogP of -9.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(aziridin-1-yl)butanedioate is sourced from PubChem (CID 11735838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).