dimethyl 1-(4-bromophenyl)-4,4-dimethyl-5-oxopyrrole-2,3-dicarboxylate

C16H16BrNO5 — CID 154716043

IUPACdimethyl 1-(4-bromophenyl)-4,4-dimethyl-5-oxopyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C)(C)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO5/c1-16(2)11(13(19)22-3)12(14(20)23-4)18(15(16)21)10-7-5-9(17)6-8-10/h5-8H,1-4H3
InChIKeyYYYZBBFZQPJKCN-UHFFFAOYSA-N
MW382.21 g/mol
LogP2.42
Rot. Bonds3

About dimethyl 1-(4-bromophenyl)-4,4-dimethyl-5-oxopyrrole-2,3-dicarboxylate

dimethyl 1-(4-bromophenyl)-4,4-dimethyl-5-oxopyrrole-2,3-dicarboxylate (PubChem CID 154716043) has the molecular formula C16H16BrNO5 and a molecular weight of 382.21 g/mol. Its IUPAC name is dimethyl 1-(4-bromophenyl)-4,4-dimethyl-5-oxopyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-bromophenyl)-4,4-dimethyl-5-oxopyrrole-2,3-dicarboxylate
PubChem CID154716043
Molecular FormulaC16H16BrNO5
Molecular Weight382.21 g/mol
Exact Mass381.02
IUPAC Namedimethyl 1-(4-bromophenyl)-4,4-dimethyl-5-oxopyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C)(C)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO5/c1-16(2)11(13(19)22-3)12(14(20)23-4)18(15(16)21)10-7-5-9(17)6-8-10/h5-8H,1-4H3
InChIKeyYYYZBBFZQPJKCN-UHFFFAOYSA-N
XLogP2.42
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-bromophenyl)-4,4-dimethyl-5-oxopyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-bromophenyl)-4,4-dimethyl-5-oxopyrrole-2,3-dicarboxylate (CID 154716043) is dimethyl 1-(4-bromophenyl)-4,4-dimethyl-5-oxopyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-bromophenyl)-4,4-dimethyl-5-oxopyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-bromophenyl)-4,4-dimethyl-5-oxopyrrole-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(C)(C)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of dimethyl 1-(4-bromophenyl)-4,4-dimethyl-5-oxopyrrole-2,3-dicarboxylate?
The InChIKey is YYYZBBFZQPJKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5/c1-16(2)11(13(19)22-3)12(14(20)23-4)18(15(16)21)10-7-5-9(17)6-8-10/h5-8H,1-4H3.
What are the key properties of dimethyl 1-(4-bromophenyl)-4,4-dimethyl-5-oxopyrrole-2,3-dicarboxylate?
dimethyl 1-(4-bromophenyl)-4,4-dimethyl-5-oxopyrrole-2,3-dicarboxylate has a molecular weight of 382.21 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-bromophenyl)-4,4-dimethyl-5-oxopyrrole-2,3-dicarboxylate is sourced from PubChem (CID 154716043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).