4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid

C9H10N4O5 — CID 76927043

IUPAC4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCc1noc(CNC(=O)NC(=O)C=CC(=O)O)n1
InChIInChI=1S/C9H10N4O5/c1-5-11-7(18-13-5)4-10-9(17)12-6(14)2-3-8(15)16/h2-3H,4H2,1H3,(H,15,16)(H2,10,12,14,17)
InChIKeyMJKHQQQZASJYEN-UHFFFAOYSA-N
MW254.20 g/mol
LogP-0.66
Rot. Bonds4

About 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid

4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 76927043) has the molecular formula C9H10N4O5 and a molecular weight of 254.20 g/mol. Its IUPAC name is 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
PubChem CID76927043
Molecular FormulaC9H10N4O5
Molecular Weight254.20 g/mol
Exact Mass254.07
IUPAC Name4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCc1noc(CNC(=O)NC(=O)C=CC(=O)O)n1
InChIInChI=1S/C9H10N4O5/c1-5-11-7(18-13-5)4-10-9(17)12-6(14)2-3-8(15)16/h2-3H,4H2,1H3,(H,15,16)(H2,10,12,14,17)
InChIKeyMJKHQQQZASJYEN-UHFFFAOYSA-N
XLogP-0.66
TPSA134.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid (CID 76927043) is 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid is Cc1noc(CNC(=O)NC(=O)C=CC(=O)O)n1.
What is the InChIKey of 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is MJKHQQQZASJYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O5/c1-5-11-7(18-13-5)4-10-9(17)12-6(14)2-3-8(15)16/h2-3H,4H2,1H3,(H,15,16)(H2,10,12,14,17).
What are the key properties of 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 254.20 g/mol, XLogP of -0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76927043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).