N-(4-acetylphenyl)-4,5-dibromo-1H-pyrrole-2-carboxamide

C13H10Br2N2O2 — CID 127045514

IUPACN-(4-acetylphenyl)-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIInChI=1S/C13H10Br2N2O2/c1-7(18)8-2-4-9(5-3-8)16-13(19)11-6-10(14)12(15)17-11/h2-6,17H,1H3,(H,16,19)
InChIKeyXFAZJCYOKHXKFM-UHFFFAOYSA-N
MW386.04 g/mol
LogP3.99
Rot. Bonds3

About N-(4-acetylphenyl)-4,5-dibromo-1H-pyrrole-2-carboxamide

N-(4-acetylphenyl)-4,5-dibromo-1H-pyrrole-2-carboxamide (PubChem CID 127045514) has the molecular formula C13H10Br2N2O2 and a molecular weight of 386.04 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4,5-dibromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4,5-dibromo-1H-pyrrole-2-carboxamide
PubChem CID127045514
Molecular FormulaC13H10Br2N2O2
Molecular Weight386.04 g/mol
Exact Mass383.91
IUPAC NameN-(4-acetylphenyl)-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIInChI=1S/C13H10Br2N2O2/c1-7(18)8-2-4-9(5-3-8)16-13(19)11-6-10(14)12(15)17-11/h2-6,17H,1H3,(H,16,19)
InChIKeyXFAZJCYOKHXKFM-UHFFFAOYSA-N
XLogP3.99
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.04
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4,5-dibromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-4,5-dibromo-1H-pyrrole-2-carboxamide (CID 127045514) is N-(4-acetylphenyl)-4,5-dibromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-4,5-dibromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-4,5-dibromo-1H-pyrrole-2-carboxamide is CC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4,5-dibromo-1H-pyrrole-2-carboxamide?
The InChIKey is XFAZJCYOKHXKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2O2/c1-7(18)8-2-4-9(5-3-8)16-13(19)11-6-10(14)12(15)17-11/h2-6,17H,1H3,(H,16,19).
What are the key properties of N-(4-acetylphenyl)-4,5-dibromo-1H-pyrrole-2-carboxamide?
N-(4-acetylphenyl)-4,5-dibromo-1H-pyrrole-2-carboxamide has a molecular weight of 386.04 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4,5-dibromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 127045514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).