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

C9H10N4O5 — CID 114184067

IUPAC(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCc1nc(CNC(=O)NC(=O)/C=C/C(=O)O)no1
InChIInChI=1S/C9H10N4O5/c1-5-11-6(13-18-5)4-10-9(17)12-7(14)2-3-8(15)16/h2-3H,4H2,1H3,(H,15,16)(H2,10,12,14,17)/b3-2+
InChIKeyHUEOOJIPNSGEHC-NSCUHMNNSA-N
MW254.20 g/mol
LogP-0.66
Rot. Bonds4

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

(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 114184067) has the molecular formula C9H10N4O5 and a molecular weight of 254.20 g/mol. Its IUPAC name is (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
PubChem CID114184067
Molecular FormulaC9H10N4O5
Molecular Weight254.20 g/mol
Exact Mass254.07
IUPAC Name(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCc1nc(CNC(=O)NC(=O)/C=C/C(=O)O)no1
InChIInChI=1S/C9H10N4O5/c1-5-11-6(13-18-5)4-10-9(17)12-7(14)2-3-8(15)16/h2-3H,4H2,1H3,(H,15,16)(H2,10,12,14,17)/b3-2+
InChIKeyHUEOOJIPNSGEHC-NSCUHMNNSA-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 (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid (CID 114184067) is (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid is Cc1nc(CNC(=O)NC(=O)/C=C/C(=O)O)no1.
What is the InChIKey of (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is HUEOOJIPNSGEHC-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H10N4O5/c1-5-11-6(13-18-5)4-10-9(17)12-7(14)2-3-8(15)16/h2-3H,4H2,1H3,(H,15,16)(H2,10,12,14,17)/b3-2+.
What are the key properties of (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
(E)-4-[(5-methyl-1,2,4-oxadiazol-3-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 (E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 114184067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).