(Z)-but-2-enedioic acid;1,3-oxazole

C7H7NO5 — CID 174408863

IUPAC(Z)-but-2-enedioic acid;1,3-oxazole
SMILESO=C(O)/C=C\C(=O)O.c1cocn1
InChIInChI=1S/C4H4O4.C3H3NO/c5-3(6)1-2-4(7)8;1-2-5-3-4-1/h1-2H,(H,5,6)(H,7,8);1-3H/b2-1-;
InChIKeyLSRTWONXKNYSBS-ODZAUARKSA-N
MW185.13 g/mol
LogP0.39
Rot. Bonds2

About (Z)-but-2-enedioic acid;1,3-oxazole

(Z)-but-2-enedioic acid;1,3-oxazole (PubChem CID 174408863) has the molecular formula C7H7NO5 and a molecular weight of 185.13 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1,3-oxazole.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1,3-oxazole
PubChem CID174408863
Molecular FormulaC7H7NO5
Molecular Weight185.13 g/mol
Exact Mass185.03
IUPAC Name(Z)-but-2-enedioic acid;1,3-oxazole
SMILESO=C(O)/C=C\C(=O)O.c1cocn1
InChIInChI=1S/C4H4O4.C3H3NO/c5-3(6)1-2-4(7)8;1-2-5-3-4-1/h1-2H,(H,5,6)(H,7,8);1-3H/b2-1-;
InChIKeyLSRTWONXKNYSBS-ODZAUARKSA-N
XLogP0.39
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.13
LogP ≤ 50.39
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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Related Compounds

1,3-oxazole;propanoic acid
CID 130237723
hydroxysilane;1,3-oxazole
CID 173237055
zinc;1,3-oxazole;dichloride
CID 69350810
ethane;methanol;1,3-oxazole
CID 91211354
CID 175290589
CID 175290589
CID 87073039
CID 87073039
CID 76552400
CID 76552400
but-2-enedioic acid;bis(pyridine)
CID 173055227
1,3-oxazole;pyridazine
CID 68625307
3,4-dichlorobenzoic acid;1,3-oxazole
CID 161153948
(Z)-but-2-enedioic acid;nickel
CID 24883656
tris(but-2-enedioic acid);hydrate
CID 173409563

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1,3-oxazole?
The IUPAC name of (Z)-but-2-enedioic acid;1,3-oxazole (CID 174408863) is (Z)-but-2-enedioic acid;1,3-oxazole.
What is the SMILES notation for (Z)-but-2-enedioic acid;1,3-oxazole?
The canonical SMILES for (Z)-but-2-enedioic acid;1,3-oxazole is O=C(O)/C=C\C(=O)O.c1cocn1.
What is the InChIKey of (Z)-but-2-enedioic acid;1,3-oxazole?
The InChIKey is LSRTWONXKNYSBS-ODZAUARKSA-N. The full InChI is InChI=1S/C4H4O4.C3H3NO/c5-3(6)1-2-4(7)8;1-2-5-3-4-1/h1-2H,(H,5,6)(H,7,8);1-3H/b2-1-;.
What are the key properties of (Z)-but-2-enedioic acid;1,3-oxazole?
(Z)-but-2-enedioic acid;1,3-oxazole has a molecular weight of 185.13 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1,3-oxazole is sourced from PubChem (CID 174408863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).