4-bromo-N-[2-(4-methoxyphenyl)-3-oxoprop-2-enyl]-1H-pyrrole-2-carboxamide

C15H13BrN2O3 — CID 166453842

IUPAC4-bromo-N-[2-(4-methoxyphenyl)-3-oxoprop-2-enyl]-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(C(=C=O)CNC(=O)c2cc(Br)c[nH]2)cc1
InChIInChI=1S/C15H13BrN2O3/c1-21-13-4-2-10(3-5-13)11(9-19)7-18-15(20)14-6-12(16)8-17-14/h2-6,8,17H,7H2,1H3,(H,18,20)
InChIKeyLVVLYDIPEBAPBL-UHFFFAOYSA-N
MW349.18 g/mol
LogP2.43
Rot. Bonds5

About 4-bromo-N-[2-(4-methoxyphenyl)-3-oxoprop-2-enyl]-1H-pyrrole-2-carboxamide

4-bromo-N-[2-(4-methoxyphenyl)-3-oxoprop-2-enyl]-1H-pyrrole-2-carboxamide (PubChem CID 166453842) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-methoxyphenyl)-3-oxoprop-2-enyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(4-methoxyphenyl)-3-oxoprop-2-enyl]-1H-pyrrole-2-carboxamide
PubChem CID166453842
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name4-bromo-N-[2-(4-methoxyphenyl)-3-oxoprop-2-enyl]-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(C(=C=O)CNC(=O)c2cc(Br)c[nH]2)cc1
InChIInChI=1S/C15H13BrN2O3/c1-21-13-4-2-10(3-5-13)11(9-19)7-18-15(20)14-6-12(16)8-17-14/h2-6,8,17H,7H2,1H3,(H,18,20)
InChIKeyLVVLYDIPEBAPBL-UHFFFAOYSA-N
XLogP2.43
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-methoxyphenyl)-3-oxoprop-2-enyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-(4-methoxyphenyl)-3-oxoprop-2-enyl]-1H-pyrrole-2-carboxamide (CID 166453842) is 4-bromo-N-[2-(4-methoxyphenyl)-3-oxoprop-2-enyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(4-methoxyphenyl)-3-oxoprop-2-enyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(4-methoxyphenyl)-3-oxoprop-2-enyl]-1H-pyrrole-2-carboxamide is COc1ccc(C(=C=O)CNC(=O)c2cc(Br)c[nH]2)cc1.
What is the InChIKey of 4-bromo-N-[2-(4-methoxyphenyl)-3-oxoprop-2-enyl]-1H-pyrrole-2-carboxamide?
The InChIKey is LVVLYDIPEBAPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-21-13-4-2-10(3-5-13)11(9-19)7-18-15(20)14-6-12(16)8-17-14/h2-6,8,17H,7H2,1H3,(H,18,20).
What are the key properties of 4-bromo-N-[2-(4-methoxyphenyl)-3-oxoprop-2-enyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[2-(4-methoxyphenyl)-3-oxoprop-2-enyl]-1H-pyrrole-2-carboxamide has a molecular weight of 349.18 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4-methoxyphenyl)-3-oxoprop-2-enyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 166453842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).