1-(4-bromophenyl)-3-(3,4-dihydro-2H-pyrrol-5-yl)urea

C11H12BrN3O — CID 21406183

IUPAC1-(4-bromophenyl)-3-(3,4-dihydro-2H-pyrrol-5-yl)urea
SMILESO=C(NC1=NCCC1)Nc1ccc(Br)cc1
InChIInChI=1S/C11H12BrN3O/c12-8-3-5-9(6-4-8)14-11(16)15-10-2-1-7-13-10/h3-6H,1-2,7H2,(H2,13,14,15,16)
InChIKeyXXKPVGOYBYONRU-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.76
Rot. Bonds1

About 1-(4-bromophenyl)-3-(3,4-dihydro-2H-pyrrol-5-yl)urea

1-(4-bromophenyl)-3-(3,4-dihydro-2H-pyrrol-5-yl)urea (PubChem CID 21406183) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3,4-dihydro-2H-pyrrol-5-yl)urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3,4-dihydro-2H-pyrrol-5-yl)urea
PubChem CID21406183
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name1-(4-bromophenyl)-3-(3,4-dihydro-2H-pyrrol-5-yl)urea
SMILESO=C(NC1=NCCC1)Nc1ccc(Br)cc1
InChIInChI=1S/C11H12BrN3O/c12-8-3-5-9(6-4-8)14-11(16)15-10-2-1-7-13-10/h3-6H,1-2,7H2,(H2,13,14,15,16)
InChIKeyXXKPVGOYBYONRU-UHFFFAOYSA-N
XLogP2.76
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(3,4-dihydro-2H-pyrrol-5-yl)urea?
The IUPAC name of 1-(4-bromophenyl)-3-(3,4-dihydro-2H-pyrrol-5-yl)urea (CID 21406183) is 1-(4-bromophenyl)-3-(3,4-dihydro-2H-pyrrol-5-yl)urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3,4-dihydro-2H-pyrrol-5-yl)urea?
The canonical SMILES for 1-(4-bromophenyl)-3-(3,4-dihydro-2H-pyrrol-5-yl)urea is O=C(NC1=NCCC1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(3,4-dihydro-2H-pyrrol-5-yl)urea?
The InChIKey is XXKPVGOYBYONRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c12-8-3-5-9(6-4-8)14-11(16)15-10-2-1-7-13-10/h3-6H,1-2,7H2,(H2,13,14,15,16).
What are the key properties of 1-(4-bromophenyl)-3-(3,4-dihydro-2H-pyrrol-5-yl)urea?
1-(4-bromophenyl)-3-(3,4-dihydro-2H-pyrrol-5-yl)urea has a molecular weight of 282.14 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(3,4-dihydro-2H-pyrrol-5-yl)urea is sourced from PubChem (CID 21406183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).