3-cyano-3-ethoxyprop-2-enoic acid

C6H7NO3 — CID 86138511

IUPAC3-cyano-3-ethoxyprop-2-enoic acid
SMILESCCOC(C#N)=CC(=O)O
InChIInChI=1S/C6H7NO3/c1-2-10-5(4-7)3-6(8)9/h3H,2H2,1H3,(H,8,9)
InChIKeyZQTVPGRCHXFTPF-UHFFFAOYSA-N
MW141.13 g/mol
LogP0.51
Rot. Bonds3

About 3-cyano-3-ethoxyprop-2-enoic acid

3-cyano-3-ethoxyprop-2-enoic acid (PubChem CID 86138511) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is 3-cyano-3-ethoxyprop-2-enoic acid.

Molecular Properties

Compound Name3-cyano-3-ethoxyprop-2-enoic acid
PubChem CID86138511
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name3-cyano-3-ethoxyprop-2-enoic acid
SMILESCCOC(C#N)=CC(=O)O
InChIInChI=1S/C6H7NO3/c1-2-10-5(4-7)3-6(8)9/h3H,2H2,1H3,(H,8,9)
InChIKeyZQTVPGRCHXFTPF-UHFFFAOYSA-N
XLogP0.51
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-ethoxyprop-2-enoic acid?
The IUPAC name of 3-cyano-3-ethoxyprop-2-enoic acid (CID 86138511) is 3-cyano-3-ethoxyprop-2-enoic acid.
What is the SMILES notation for 3-cyano-3-ethoxyprop-2-enoic acid?
The canonical SMILES for 3-cyano-3-ethoxyprop-2-enoic acid is CCOC(C#N)=CC(=O)O.
What is the InChIKey of 3-cyano-3-ethoxyprop-2-enoic acid?
The InChIKey is ZQTVPGRCHXFTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c1-2-10-5(4-7)3-6(8)9/h3H,2H2,1H3,(H,8,9).
What are the key properties of 3-cyano-3-ethoxyprop-2-enoic acid?
3-cyano-3-ethoxyprop-2-enoic acid has a molecular weight of 141.13 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-ethoxyprop-2-enoic acid is sourced from PubChem (CID 86138511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).