(4,5-dibromo-1H-pyrrol-2-yl)-(4-methoxyphenyl)methanone

C12H9Br2NO2 — CID 21488739

IUPAC(4,5-dibromo-1H-pyrrol-2-yl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIInChI=1S/C12H9Br2NO2/c1-17-8-4-2-7(3-5-8)11(16)10-6-9(13)12(14)15-10/h2-6,15H,1H3
InChIKeyQOVASTBCQYWECP-UHFFFAOYSA-N
MW359.02 g/mol
LogP3.78
Rot. Bonds3

About (4,5-dibromo-1H-pyrrol-2-yl)-(4-methoxyphenyl)methanone

(4,5-dibromo-1H-pyrrol-2-yl)-(4-methoxyphenyl)methanone (PubChem CID 21488739) has the molecular formula C12H9Br2NO2 and a molecular weight of 359.02 g/mol. Its IUPAC name is (4,5-dibromo-1H-pyrrol-2-yl)-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name(4,5-dibromo-1H-pyrrol-2-yl)-(4-methoxyphenyl)methanone
PubChem CID21488739
Molecular FormulaC12H9Br2NO2
Molecular Weight359.02 g/mol
Exact Mass356.90
IUPAC Name(4,5-dibromo-1H-pyrrol-2-yl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIInChI=1S/C12H9Br2NO2/c1-17-8-4-2-7(3-5-8)11(16)10-6-9(13)12(14)15-10/h2-6,15H,1H3
InChIKeyQOVASTBCQYWECP-UHFFFAOYSA-N
XLogP3.78
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.02
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4,5-dibromo-1H-pyrrol-2-yl)-(4-methoxyphenyl)methanone?
The IUPAC name of (4,5-dibromo-1H-pyrrol-2-yl)-(4-methoxyphenyl)methanone (CID 21488739) is (4,5-dibromo-1H-pyrrol-2-yl)-(4-methoxyphenyl)methanone.
What is the SMILES notation for (4,5-dibromo-1H-pyrrol-2-yl)-(4-methoxyphenyl)methanone?
The canonical SMILES for (4,5-dibromo-1H-pyrrol-2-yl)-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2cc(Br)c(Br)[nH]2)cc1.
What is the InChIKey of (4,5-dibromo-1H-pyrrol-2-yl)-(4-methoxyphenyl)methanone?
The InChIKey is QOVASTBCQYWECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2NO2/c1-17-8-4-2-7(3-5-8)11(16)10-6-9(13)12(14)15-10/h2-6,15H,1H3.
What are the key properties of (4,5-dibromo-1H-pyrrol-2-yl)-(4-methoxyphenyl)methanone?
(4,5-dibromo-1H-pyrrol-2-yl)-(4-methoxyphenyl)methanone has a molecular weight of 359.02 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromo-1H-pyrrol-2-yl)-(4-methoxyphenyl)methanone is sourced from PubChem (CID 21488739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).