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

C8H8N2O4 — CID 65486420

IUPAC(E)-4-[(3-methyl-1,2-oxazol-5-yl)amino]-4-oxobut-2-enoic acid
SMILESCc1cc(NC(=O)/C=C/C(=O)O)on1
InChIInChI=1S/C8H8N2O4/c1-5-4-7(14-10-5)9-6(11)2-3-8(12)13/h2-4H,1H3,(H,9,11)(H,12,13)/b3-2+
InChIKeyFZWWIOXVTYQIJP-NSCUHMNNSA-N
MW196.16 g/mol
LogP0.56
Rot. Bonds3

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

(E)-4-[(3-methyl-1,2-oxazol-5-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 65486420) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is (E)-4-[(3-methyl-1,2-oxazol-5-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-methyl-1,2-oxazol-5-yl)amino]-4-oxobut-2-enoic acid
PubChem CID65486420
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name(E)-4-[(3-methyl-1,2-oxazol-5-yl)amino]-4-oxobut-2-enoic acid
SMILESCc1cc(NC(=O)/C=C/C(=O)O)on1
InChIInChI=1S/C8H8N2O4/c1-5-4-7(14-10-5)9-6(11)2-3-8(12)13/h2-4H,1H3,(H,9,11)(H,12,13)/b3-2+
InChIKeyFZWWIOXVTYQIJP-NSCUHMNNSA-N
XLogP0.56
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.56
H-Bond Donors ≤ 52
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 (E)-4-[(3-methyl-1,2-oxazol-5-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3-methyl-1,2-oxazol-5-yl)amino]-4-oxobut-2-enoic acid (CID 65486420) is (E)-4-[(3-methyl-1,2-oxazol-5-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-methyl-1,2-oxazol-5-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3-methyl-1,2-oxazol-5-yl)amino]-4-oxobut-2-enoic acid is Cc1cc(NC(=O)/C=C/C(=O)O)on1.
What is the InChIKey of (E)-4-[(3-methyl-1,2-oxazol-5-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is FZWWIOXVTYQIJP-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-5-4-7(14-10-5)9-6(11)2-3-8(12)13/h2-4H,1H3,(H,9,11)(H,12,13)/b3-2+.
What are the key properties of (E)-4-[(3-methyl-1,2-oxazol-5-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(3-methyl-1,2-oxazol-5-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 196.16 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-methyl-1,2-oxazol-5-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 65486420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).