sodium;methane;4-(4-oxopent-2-en-2-ylamino)-1,2-oxazolidin-2-id-3-one

C9H15N2NaO3 — CID 74088457

IUPACsodium;methane;4-(4-oxopent-2-en-2-ylamino)-1,2-oxazolidin-2-id-3-one
SMILESC.CC(=O)C=C(C)NC1CO[N-]C1=O.[Na+]
InChIInChI=1S/C8H12N2O3.CH4.Na/c1-5(3-6(2)11)9-7-4-13-10-8(7)12;;/h3,7H,4H2,1-2H3,(H2,9,10,11,12);1H4;/q;;+1/p-1
InChIKeyZSPZQSPPJWUROT-UHFFFAOYSA-M
MW222.22 g/mol
LogP-2.08
Rot. Bonds3

About sodium;methane;4-(4-oxopent-2-en-2-ylamino)-1,2-oxazolidin-2-id-3-one

sodium;methane;4-(4-oxopent-2-en-2-ylamino)-1,2-oxazolidin-2-id-3-one (PubChem CID 74088457) has the molecular formula C9H15N2NaO3 and a molecular weight of 222.22 g/mol. Its IUPAC name is sodium;methane;4-(4-oxopent-2-en-2-ylamino)-1,2-oxazolidin-2-id-3-one.

Molecular Properties

Compound Namesodium;methane;4-(4-oxopent-2-en-2-ylamino)-1,2-oxazolidin-2-id-3-one
PubChem CID74088457
Molecular FormulaC9H15N2NaO3
Molecular Weight222.22 g/mol
Exact Mass222.10
IUPAC Namesodium;methane;4-(4-oxopent-2-en-2-ylamino)-1,2-oxazolidin-2-id-3-one
SMILESC.CC(=O)C=C(C)NC1CO[N-]C1=O.[Na+]
InChIInChI=1S/C8H12N2O3.CH4.Na/c1-5(3-6(2)11)9-7-4-13-10-8(7)12;;/h3,7H,4H2,1-2H3,(H2,9,10,11,12);1H4;/q;;+1/p-1
InChIKeyZSPZQSPPJWUROT-UHFFFAOYSA-M
XLogP-2.08
TPSA69.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-2.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;methane;4-(4-oxopent-2-en-2-ylamino)-1,2-oxazolidin-2-id-3-one?
The IUPAC name of sodium;methane;4-(4-oxopent-2-en-2-ylamino)-1,2-oxazolidin-2-id-3-one (CID 74088457) is sodium;methane;4-(4-oxopent-2-en-2-ylamino)-1,2-oxazolidin-2-id-3-one.
What is the SMILES notation for sodium;methane;4-(4-oxopent-2-en-2-ylamino)-1,2-oxazolidin-2-id-3-one?
The canonical SMILES for sodium;methane;4-(4-oxopent-2-en-2-ylamino)-1,2-oxazolidin-2-id-3-one is C.CC(=O)C=C(C)NC1CO[N-]C1=O.[Na+].
What is the InChIKey of sodium;methane;4-(4-oxopent-2-en-2-ylamino)-1,2-oxazolidin-2-id-3-one?
The InChIKey is ZSPZQSPPJWUROT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N2O3.CH4.Na/c1-5(3-6(2)11)9-7-4-13-10-8(7)12;;/h3,7H,4H2,1-2H3,(H2,9,10,11,12);1H4;/q;;+1/p-1.
What are the key properties of sodium;methane;4-(4-oxopent-2-en-2-ylamino)-1,2-oxazolidin-2-id-3-one?
sodium;methane;4-(4-oxopent-2-en-2-ylamino)-1,2-oxazolidin-2-id-3-one has a molecular weight of 222.22 g/mol, XLogP of -2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methane;4-(4-oxopent-2-en-2-ylamino)-1,2-oxazolidin-2-id-3-one is sourced from PubChem (CID 74088457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).