disodium;2-(1H-imidazol-2-yl)butanedioate

C7H6N2Na2O4 — CID 175716563

IUPACdisodium;2-(1H-imidazol-2-yl)butanedioate
SMILESO=C([O-])CC(C(=O)[O-])c1ncc[nH]1.[Na+].[Na+]
InChIInChI=1S/C7H8N2O4.2Na/c10-5(11)3-4(7(12)13)6-8-1-2-9-6;;/h1-2,4H,3H2,(H,8,9)(H,10,11)(H,12,13);;/q;2*+1/p-2
InChIKeyCBPNZRQQZPHNNB-UHFFFAOYSA-L
MW228.11 g/mol
LogP-8.61
Rot. Bonds4

About disodium;2-(1H-imidazol-2-yl)butanedioate

disodium;2-(1H-imidazol-2-yl)butanedioate (PubChem CID 175716563) has the molecular formula C7H6N2Na2O4 and a molecular weight of 228.11 g/mol. Its IUPAC name is disodium;2-(1H-imidazol-2-yl)butanedioate.

Molecular Properties

Compound Namedisodium;2-(1H-imidazol-2-yl)butanedioate
PubChem CID175716563
Molecular FormulaC7H6N2Na2O4
Molecular Weight228.11 g/mol
Exact Mass228.01
IUPAC Namedisodium;2-(1H-imidazol-2-yl)butanedioate
SMILESO=C([O-])CC(C(=O)[O-])c1ncc[nH]1.[Na+].[Na+]
InChIInChI=1S/C7H8N2O4.2Na/c10-5(11)3-4(7(12)13)6-8-1-2-9-6;;/h1-2,4H,3H2,(H,8,9)(H,10,11)(H,12,13);;/q;2*+1/p-2
InChIKeyCBPNZRQQZPHNNB-UHFFFAOYSA-L
XLogP-8.61
TPSA108.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.11
LogP ≤ 5-8.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of disodium;2-(1H-imidazol-2-yl)butanedioate?
The IUPAC name of disodium;2-(1H-imidazol-2-yl)butanedioate (CID 175716563) is disodium;2-(1H-imidazol-2-yl)butanedioate.
What is the SMILES notation for disodium;2-(1H-imidazol-2-yl)butanedioate?
The canonical SMILES for disodium;2-(1H-imidazol-2-yl)butanedioate is O=C([O-])CC(C(=O)[O-])c1ncc[nH]1.[Na+].[Na+].
What is the InChIKey of disodium;2-(1H-imidazol-2-yl)butanedioate?
The InChIKey is CBPNZRQQZPHNNB-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H8N2O4.2Na/c10-5(11)3-4(7(12)13)6-8-1-2-9-6;;/h1-2,4H,3H2,(H,8,9)(H,10,11)(H,12,13);;/q;2*+1/p-2.
What are the key properties of disodium;2-(1H-imidazol-2-yl)butanedioate?
disodium;2-(1H-imidazol-2-yl)butanedioate has a molecular weight of 228.11 g/mol, XLogP of -8.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(1H-imidazol-2-yl)butanedioate is sourced from PubChem (CID 175716563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).