methyl 1-benzoyl-3-bromopyrrole-2-carboxylate

C13H10BrNO3 — CID 56845823

IUPACmethyl 1-benzoyl-3-bromopyrrole-2-carboxylate
SMILESCOC(=O)c1c(Br)ccn1C(=O)c1ccccc1
InChIInChI=1S/C13H10BrNO3/c1-18-13(17)11-10(14)7-8-15(11)12(16)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyVOTUXZVZNHKSBW-UHFFFAOYSA-N
MW308.13 g/mol
LogP2.73
Rot. Bonds2

About methyl 1-benzoyl-3-bromopyrrole-2-carboxylate

methyl 1-benzoyl-3-bromopyrrole-2-carboxylate (PubChem CID 56845823) has the molecular formula C13H10BrNO3 and a molecular weight of 308.13 g/mol. Its IUPAC name is methyl 1-benzoyl-3-bromopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzoyl-3-bromopyrrole-2-carboxylate
PubChem CID56845823
Molecular FormulaC13H10BrNO3
Molecular Weight308.13 g/mol
Exact Mass306.98
IUPAC Namemethyl 1-benzoyl-3-bromopyrrole-2-carboxylate
SMILESCOC(=O)c1c(Br)ccn1C(=O)c1ccccc1
InChIInChI=1S/C13H10BrNO3/c1-18-13(17)11-10(14)7-8-15(11)12(16)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyVOTUXZVZNHKSBW-UHFFFAOYSA-N
XLogP2.73
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzoyl-3-bromopyrrole-2-carboxylate?
The IUPAC name of methyl 1-benzoyl-3-bromopyrrole-2-carboxylate (CID 56845823) is methyl 1-benzoyl-3-bromopyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-benzoyl-3-bromopyrrole-2-carboxylate?
The canonical SMILES for methyl 1-benzoyl-3-bromopyrrole-2-carboxylate is COC(=O)c1c(Br)ccn1C(=O)c1ccccc1.
What is the InChIKey of methyl 1-benzoyl-3-bromopyrrole-2-carboxylate?
The InChIKey is VOTUXZVZNHKSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3/c1-18-13(17)11-10(14)7-8-15(11)12(16)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of methyl 1-benzoyl-3-bromopyrrole-2-carboxylate?
methyl 1-benzoyl-3-bromopyrrole-2-carboxylate has a molecular weight of 308.13 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzoyl-3-bromopyrrole-2-carboxylate is sourced from PubChem (CID 56845823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).