[2-(3-bromophenyl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C14H12BrNO3 — CID 7284665

IUPAC[2-(3-bromophenyl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H12BrNO3/c1-16-7-3-6-12(16)14(18)19-9-13(17)10-4-2-5-11(15)8-10/h2-8H,9H2,1H3
InChIKeyDAQPUDIHYJEBRM-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.83
Rot. Bonds4

About [2-(3-bromophenyl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-(3-bromophenyl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 7284665) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID7284665
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H12BrNO3/c1-16-7-3-6-12(16)14(18)19-9-13(17)10-4-2-5-11(15)8-10/h2-8H,9H2,1H3
InChIKeyDAQPUDIHYJEBRM-UHFFFAOYSA-N
XLogP2.83
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-bromophenyl)-2-oxoethyl] propanoate
CID 174958294
[2-(3-bromophenyl)-2-oxoethyl] carbamate
CID 67555042
[2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2404662
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886696
[2-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7416477
[2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2461783
[2-(3-bromophenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873534
[2-(1-benzofuran-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2532000
[2-(carbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 5024305
3-(1-methylpyrrole-2-carbonyl)oxypropyl 1-methylpyrrole-2-carboxylate
CID 55400779
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-methylpyrrole-2-carboxylate
CID 7554263
[4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate
CID 7229032

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 7284665) is [2-(3-bromophenyl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)c1cccc(Br)c1.
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is DAQPUDIHYJEBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-16-7-3-6-12(16)14(18)19-9-13(17)10-4-2-5-11(15)8-10/h2-8H,9H2,1H3.
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(3-bromophenyl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 322.16 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 7284665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).