1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide

C13H13BrN2O — CID 2339272

IUPAC1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(N)=O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O/c1-8-7-12(13(15)17)9(2)16(8)11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H2,15,17)
InChIKeyKTCKXWHHLMVVHZ-UHFFFAOYSA-N
MW293.16 g/mol
LogP2.96
Rot. Bonds2

About 1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide

1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 2339272) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID2339272
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(N)=O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O/c1-8-7-12(13(15)17)9(2)16(8)11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H2,15,17)
InChIKeyKTCKXWHHLMVVHZ-UHFFFAOYSA-N
XLogP2.96
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 2339272) is 1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(N)=O)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is KTCKXWHHLMVVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-8-7-12(13(15)17)9(2)16(8)11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H2,15,17).
What are the key properties of 1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide?
1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 293.16 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 2339272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).