methyl 3-acetyl-1-(4-bromophenyl)-2,4-dihydroxy-5-oxopyrrole-2-carboxylate

C14H12BrNO6 — CID 4210131

IUPACmethyl 3-acetyl-1-(4-bromophenyl)-2,4-dihydroxy-5-oxopyrrole-2-carboxylate
SMILESCOC(=O)C1(O)C(C(C)=O)=C(O)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO6/c1-7(17)10-11(18)12(19)16(14(10,21)13(20)22-2)9-5-3-8(15)4-6-9/h3-6,18,21H,1-2H3
InChIKeyKWNOHGSMRPPVML-UHFFFAOYSA-N
MW370.16 g/mol
LogP1.06
Rot. Bonds3

About methyl 3-acetyl-1-(4-bromophenyl)-2,4-dihydroxy-5-oxopyrrole-2-carboxylate

methyl 3-acetyl-1-(4-bromophenyl)-2,4-dihydroxy-5-oxopyrrole-2-carboxylate (PubChem CID 4210131) has the molecular formula C14H12BrNO6 and a molecular weight of 370.16 g/mol. Its IUPAC name is methyl 3-acetyl-1-(4-bromophenyl)-2,4-dihydroxy-5-oxopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-1-(4-bromophenyl)-2,4-dihydroxy-5-oxopyrrole-2-carboxylate
PubChem CID4210131
Molecular FormulaC14H12BrNO6
Molecular Weight370.16 g/mol
Exact Mass368.98
IUPAC Namemethyl 3-acetyl-1-(4-bromophenyl)-2,4-dihydroxy-5-oxopyrrole-2-carboxylate
SMILESCOC(=O)C1(O)C(C(C)=O)=C(O)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO6/c1-7(17)10-11(18)12(19)16(14(10,21)13(20)22-2)9-5-3-8(15)4-6-9/h3-6,18,21H,1-2H3
InChIKeyKWNOHGSMRPPVML-UHFFFAOYSA-N
XLogP1.06
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.16
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-1-(4-bromophenyl)-2,4-dihydroxy-5-oxopyrrole-2-carboxylate?
The IUPAC name of methyl 3-acetyl-1-(4-bromophenyl)-2,4-dihydroxy-5-oxopyrrole-2-carboxylate (CID 4210131) is methyl 3-acetyl-1-(4-bromophenyl)-2,4-dihydroxy-5-oxopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-acetyl-1-(4-bromophenyl)-2,4-dihydroxy-5-oxopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-acetyl-1-(4-bromophenyl)-2,4-dihydroxy-5-oxopyrrole-2-carboxylate is COC(=O)C1(O)C(C(C)=O)=C(O)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of methyl 3-acetyl-1-(4-bromophenyl)-2,4-dihydroxy-5-oxopyrrole-2-carboxylate?
The InChIKey is KWNOHGSMRPPVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO6/c1-7(17)10-11(18)12(19)16(14(10,21)13(20)22-2)9-5-3-8(15)4-6-9/h3-6,18,21H,1-2H3.
What are the key properties of methyl 3-acetyl-1-(4-bromophenyl)-2,4-dihydroxy-5-oxopyrrole-2-carboxylate?
methyl 3-acetyl-1-(4-bromophenyl)-2,4-dihydroxy-5-oxopyrrole-2-carboxylate has a molecular weight of 370.16 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-1-(4-bromophenyl)-2,4-dihydroxy-5-oxopyrrole-2-carboxylate is sourced from PubChem (CID 4210131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).