(E)-2-cyano-3-(1-ethylpyrrol-3-yl)prop-2-enoic acid

C10H10N2O2 — CID 67832395

IUPAC(E)-2-cyano-3-(1-ethylpyrrol-3-yl)prop-2-enoic acid
SMILESCCn1ccc(/C=C(\C#N)C(=O)O)c1
InChIInChI=1S/C10H10N2O2/c1-2-12-4-3-8(7-12)5-9(6-11)10(13)14/h3-5,7H,2H2,1H3,(H,13,14)/b9-5+
InChIKeyGOBLDEQYYRQNKM-WEVVVXLNSA-N
MW190.20 g/mol
LogP1.50
Rot. Bonds3

About (E)-2-cyano-3-(1-ethylpyrrol-3-yl)prop-2-enoic acid

(E)-2-cyano-3-(1-ethylpyrrol-3-yl)prop-2-enoic acid (PubChem CID 67832395) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is (E)-2-cyano-3-(1-ethylpyrrol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(1-ethylpyrrol-3-yl)prop-2-enoic acid
PubChem CID67832395
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name(E)-2-cyano-3-(1-ethylpyrrol-3-yl)prop-2-enoic acid
SMILESCCn1ccc(/C=C(\C#N)C(=O)O)c1
InChIInChI=1S/C10H10N2O2/c1-2-12-4-3-8(7-12)5-9(6-11)10(13)14/h3-5,7H,2H2,1H3,(H,13,14)/b9-5+
InChIKeyGOBLDEQYYRQNKM-WEVVVXLNSA-N
XLogP1.50
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (E)-2-cyano-3-(1-ethylpyrrol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(1-ethylpyrrol-3-yl)prop-2-enoic acid (CID 67832395) is (E)-2-cyano-3-(1-ethylpyrrol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(1-ethylpyrrol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(1-ethylpyrrol-3-yl)prop-2-enoic acid is CCn1ccc(/C=C(\C#N)C(=O)O)c1.
What is the InChIKey of (E)-2-cyano-3-(1-ethylpyrrol-3-yl)prop-2-enoic acid?
The InChIKey is GOBLDEQYYRQNKM-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-2-12-4-3-8(7-12)5-9(6-11)10(13)14/h3-5,7H,2H2,1H3,(H,13,14)/b9-5+.
What are the key properties of (E)-2-cyano-3-(1-ethylpyrrol-3-yl)prop-2-enoic acid?
(E)-2-cyano-3-(1-ethylpyrrol-3-yl)prop-2-enoic acid has a molecular weight of 190.20 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(1-ethylpyrrol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 67832395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).