(4Z)-4-(furan-3-ylmethylidene)-2-methyl-1,3-oxazol-5-one

C9H7NO3 — CID 125477374

IUPAC(4Z)-4-(furan-3-ylmethylidene)-2-methyl-1,3-oxazol-5-one
SMILESCC1=N/C(=C\c2ccoc2)C(=O)O1
InChIInChI=1S/C9H7NO3/c1-6-10-8(9(11)13-6)4-7-2-3-12-5-7/h2-5H,1H3/b8-4-
InChIKeyGIGOHWXQRFESPN-YWEYNIOJSA-N
MW177.16 g/mol
LogP1.60
Rot. Bonds1

About (4Z)-4-(furan-3-ylmethylidene)-2-methyl-1,3-oxazol-5-one

(4Z)-4-(furan-3-ylmethylidene)-2-methyl-1,3-oxazol-5-one (PubChem CID 125477374) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is (4Z)-4-(furan-3-ylmethylidene)-2-methyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-(furan-3-ylmethylidene)-2-methyl-1,3-oxazol-5-one
PubChem CID125477374
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name(4Z)-4-(furan-3-ylmethylidene)-2-methyl-1,3-oxazol-5-one
SMILESCC1=N/C(=C\c2ccoc2)C(=O)O1
InChIInChI=1S/C9H7NO3/c1-6-10-8(9(11)13-6)4-7-2-3-12-5-7/h2-5H,1H3/b8-4-
InChIKeyGIGOHWXQRFESPN-YWEYNIOJSA-N
XLogP1.60
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.60
H-Bond Donors ≤ 50
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 (4Z)-4-(furan-3-ylmethylidene)-2-methyl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-(furan-3-ylmethylidene)-2-methyl-1,3-oxazol-5-one (CID 125477374) is (4Z)-4-(furan-3-ylmethylidene)-2-methyl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-(furan-3-ylmethylidene)-2-methyl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-(furan-3-ylmethylidene)-2-methyl-1,3-oxazol-5-one is CC1=N/C(=C\c2ccoc2)C(=O)O1.
What is the InChIKey of (4Z)-4-(furan-3-ylmethylidene)-2-methyl-1,3-oxazol-5-one?
The InChIKey is GIGOHWXQRFESPN-YWEYNIOJSA-N. The full InChI is InChI=1S/C9H7NO3/c1-6-10-8(9(11)13-6)4-7-2-3-12-5-7/h2-5H,1H3/b8-4-.
What are the key properties of (4Z)-4-(furan-3-ylmethylidene)-2-methyl-1,3-oxazol-5-one?
(4Z)-4-(furan-3-ylmethylidene)-2-methyl-1,3-oxazol-5-one has a molecular weight of 177.16 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(furan-3-ylmethylidene)-2-methyl-1,3-oxazol-5-one is sourced from PubChem (CID 125477374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).