(E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoic acid

C17H15NO4 — CID 6479501

IUPAC(E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoic acid
SMILESO=C(/C=C/c1cccn1Cc1ccccc1)CC(=O)C(=O)O
InChIInChI=1S/C17H15NO4/c19-15(11-16(20)17(21)22)9-8-14-7-4-10-18(14)12-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,21,22)/b9-8+
InChIKeyPHOQCAGAUFCYHO-CMDGGOBGSA-N
MW297.31 g/mol
LogP2.16
Rot. Bonds7

About (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoic acid

(E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoic acid (PubChem CID 6479501) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoic acid
PubChem CID6479501
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoic acid
SMILESO=C(/C=C/c1cccn1Cc1ccccc1)CC(=O)C(=O)O
InChIInChI=1S/C17H15NO4/c19-15(11-16(20)17(21)22)9-8-14-7-4-10-18(14)12-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,21,22)/b9-8+
InChIKeyPHOQCAGAUFCYHO-CMDGGOBGSA-N
XLogP2.16
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_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)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoic acid?
The IUPAC name of (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoic acid (CID 6479501) is (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoic acid.
What is the SMILES notation for (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoic acid?
The canonical SMILES for (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoic acid is O=C(/C=C/c1cccn1Cc1ccccc1)CC(=O)C(=O)O.
What is the InChIKey of (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoic acid?
The InChIKey is PHOQCAGAUFCYHO-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H15NO4/c19-15(11-16(20)17(21)22)9-8-14-7-4-10-18(14)12-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,21,22)/b9-8+.
What are the key properties of (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoic acid?
(E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoic acid has a molecular weight of 297.31 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoic acid is sourced from PubChem (CID 6479501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).