1-(4-bromophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone

C12H13BrN2O — CID 3595272

IUPAC1-(4-bromophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone
SMILESO=C(CNC1=NCCC1)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2O/c13-10-5-3-9(4-6-10)11(16)8-15-12-2-1-7-14-12/h3-6H,1-2,7-8H2,(H,14,15)
InChIKeyIZCOVOWFJCMQNF-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.41
Rot. Bonds3

About 1-(4-bromophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone

1-(4-bromophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone (PubChem CID 3595272) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone
PubChem CID3595272
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name1-(4-bromophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone
SMILESO=C(CNC1=NCCC1)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2O/c13-10-5-3-9(4-6-10)11(16)8-15-12-2-1-7-14-12/h3-6H,1-2,7-8H2,(H,14,15)
InChIKeyIZCOVOWFJCMQNF-UHFFFAOYSA-N
XLogP2.41
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone (CID 3595272) is 1-(4-bromophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone is O=C(CNC1=NCCC1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone?
The InChIKey is IZCOVOWFJCMQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-10-5-3-9(4-6-10)11(16)8-15-12-2-1-7-14-12/h3-6H,1-2,7-8H2,(H,14,15).
What are the key properties of 1-(4-bromophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone?
1-(4-bromophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone has a molecular weight of 281.15 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone is sourced from PubChem (CID 3595272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).