4-[1-[(4-bromophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid

C15H12BrNO4 — CID 18363418

IUPAC4-[1-[(4-bromophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccn(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C15H12BrNO4/c16-12-3-1-10(2-4-12)8-17-6-5-11(9-17)13(18)7-14(19)15(20)21/h1-6,9H,7-8H2,(H,20,21)
InChIKeyJBWWXRKKUFPZOZ-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.53
Rot. Bonds6

About 4-[1-[(4-bromophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid

4-[1-[(4-bromophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid (PubChem CID 18363418) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is 4-[1-[(4-bromophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[1-[(4-bromophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid
PubChem CID18363418
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Name4-[1-[(4-bromophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccn(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C15H12BrNO4/c16-12-3-1-10(2-4-12)8-17-6-5-11(9-17)13(18)7-14(19)15(20)21/h1-6,9H,7-8H2,(H,20,21)
InChIKeyJBWWXRKKUFPZOZ-UHFFFAOYSA-N
XLogP2.53
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-bromophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[1-[(4-bromophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid (CID 18363418) is 4-[1-[(4-bromophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[1-[(4-bromophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[1-[(4-bromophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1ccn(Cc2ccc(Br)cc2)c1.
What is the InChIKey of 4-[1-[(4-bromophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid?
The InChIKey is JBWWXRKKUFPZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4/c16-12-3-1-10(2-4-12)8-17-6-5-11(9-17)13(18)7-14(19)15(20)21/h1-6,9H,7-8H2,(H,20,21).
What are the key properties of 4-[1-[(4-bromophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid?
4-[1-[(4-bromophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid has a molecular weight of 350.17 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-bromophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 18363418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).