furan-3-ylmethyl (Z)-2-cyano-3-hydroxybut-2-enoate

C10H9NO4 — CID 67840920

IUPACfuran-3-ylmethyl (Z)-2-cyano-3-hydroxybut-2-enoate
SMILESC/C(O)=C(\C#N)C(=O)OCc1ccoc1
InChIInChI=1S/C10H9NO4/c1-7(12)9(4-11)10(13)15-6-8-2-3-14-5-8/h2-3,5,12H,6H2,1H3/b9-7-
InChIKeyHFDGMLVBFNCZDB-CLFYSBASSA-N
MW207.19 g/mol
LogP1.68
Rot. Bonds3

About furan-3-ylmethyl (Z)-2-cyano-3-hydroxybut-2-enoate

furan-3-ylmethyl (Z)-2-cyano-3-hydroxybut-2-enoate (PubChem CID 67840920) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is furan-3-ylmethyl (Z)-2-cyano-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namefuran-3-ylmethyl (Z)-2-cyano-3-hydroxybut-2-enoate
PubChem CID67840920
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Namefuran-3-ylmethyl (Z)-2-cyano-3-hydroxybut-2-enoate
SMILESC/C(O)=C(\C#N)C(=O)OCc1ccoc1
InChIInChI=1S/C10H9NO4/c1-7(12)9(4-11)10(13)15-6-8-2-3-14-5-8/h2-3,5,12H,6H2,1H3/b9-7-
InChIKeyHFDGMLVBFNCZDB-CLFYSBASSA-N
XLogP1.68
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-cyano-3-methylbut-2-enoate
CID 58322046
furan-3-ylmethyl N-propan-2-ylcarbamate
CID 58805073
2-(4-nitrophenyl)ethyl 2-cyano-3-hydroxybut-2-enoate
CID 67840534
furan-3-ylmethyl (2S)-2-(diethylamino)-2-phenylacetate
CID 97262289
ethyl 3-(furan-3-yl)-2-oxopropanoate
CID 54299973
2-piperidin-1-ylethyl (Z)-2-cyano-3-hydroxybut-2-enoate
CID 67841663
3-(ethoxymethyl)furan
CID 59154839
2-[4-(furan-3-ylmethoxy)phenyl]acetic acid
CID 68666970
2-acetamido-2-(furan-3-ylmethyl)propanedioic acid
CID 14797107
(Z)-N-benzyl-2-cyano-3-hydroxybut-2-enamide
CID 67840001
2-(furan-3-ylmethyl)pentanoic acid
CID 12573303
5-ethyl-3-(furan-3-ylmethoxy)thiophene-2-carboxylic acid
CID 83171009

Frequently Asked Questions

What is the IUPAC name of furan-3-ylmethyl (Z)-2-cyano-3-hydroxybut-2-enoate?
The IUPAC name of furan-3-ylmethyl (Z)-2-cyano-3-hydroxybut-2-enoate (CID 67840920) is furan-3-ylmethyl (Z)-2-cyano-3-hydroxybut-2-enoate.
What is the SMILES notation for furan-3-ylmethyl (Z)-2-cyano-3-hydroxybut-2-enoate?
The canonical SMILES for furan-3-ylmethyl (Z)-2-cyano-3-hydroxybut-2-enoate is C/C(O)=C(\C#N)C(=O)OCc1ccoc1.
What is the InChIKey of furan-3-ylmethyl (Z)-2-cyano-3-hydroxybut-2-enoate?
The InChIKey is HFDGMLVBFNCZDB-CLFYSBASSA-N. The full InChI is InChI=1S/C10H9NO4/c1-7(12)9(4-11)10(13)15-6-8-2-3-14-5-8/h2-3,5,12H,6H2,1H3/b9-7-.
What are the key properties of furan-3-ylmethyl (Z)-2-cyano-3-hydroxybut-2-enoate?
furan-3-ylmethyl (Z)-2-cyano-3-hydroxybut-2-enoate has a molecular weight of 207.19 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for furan-3-ylmethyl (Z)-2-cyano-3-hydroxybut-2-enoate is sourced from PubChem (CID 67840920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).