3-cyano-2-formyloxybut-2-enoic acid

C6H5NO4 — CID 91497760

IUPAC3-cyano-2-formyloxybut-2-enoic acid
SMILESCC(C#N)=C(OC=O)C(=O)O
InChIInChI=1S/C6H5NO4/c1-4(2-7)5(6(9)10)11-3-8/h3H,1H3,(H,9,10)
InChIKeyDNHDCPRSVXWOTI-UHFFFAOYSA-N
MW155.11 g/mol
LogP0.04
Rot. Bonds3

About 3-cyano-2-formyloxybut-2-enoic acid

3-cyano-2-formyloxybut-2-enoic acid (PubChem CID 91497760) has the molecular formula C6H5NO4 and a molecular weight of 155.11 g/mol. Its IUPAC name is 3-cyano-2-formyloxybut-2-enoic acid.

Molecular Properties

Compound Name3-cyano-2-formyloxybut-2-enoic acid
PubChem CID91497760
Molecular FormulaC6H5NO4
Molecular Weight155.11 g/mol
Exact Mass155.02
IUPAC Name3-cyano-2-formyloxybut-2-enoic acid
SMILESCC(C#N)=C(OC=O)C(=O)O
InChIInChI=1S/C6H5NO4/c1-4(2-7)5(6(9)10)11-3-8/h3H,1H3,(H,9,10)
InChIKeyDNHDCPRSVXWOTI-UHFFFAOYSA-N
XLogP0.04
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.11
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-formyloxybut-2-enoic acid?
The IUPAC name of 3-cyano-2-formyloxybut-2-enoic acid (CID 91497760) is 3-cyano-2-formyloxybut-2-enoic acid.
What is the SMILES notation for 3-cyano-2-formyloxybut-2-enoic acid?
The canonical SMILES for 3-cyano-2-formyloxybut-2-enoic acid is CC(C#N)=C(OC=O)C(=O)O.
What is the InChIKey of 3-cyano-2-formyloxybut-2-enoic acid?
The InChIKey is DNHDCPRSVXWOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4/c1-4(2-7)5(6(9)10)11-3-8/h3H,1H3,(H,9,10).
What are the key properties of 3-cyano-2-formyloxybut-2-enoic acid?
3-cyano-2-formyloxybut-2-enoic acid has a molecular weight of 155.11 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-formyloxybut-2-enoic acid is sourced from PubChem (CID 91497760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).