(E)-1-(4-bromophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one

C13H10BrNO — CID 19541396

IUPAC(E)-1-(4-bromophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C13H10BrNO/c14-11-5-3-10(4-6-11)13(16)8-7-12-2-1-9-15-12/h1-9,15H/b8-7+
InChIKeyVLECYLGSGFXFSA-BQYQJAHWSA-N
MW276.13 g/mol
LogP3.67
Rot. Bonds3

About (E)-1-(4-bromophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 19541396) has the molecular formula C13H10BrNO and a molecular weight of 276.13 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID19541396
Molecular FormulaC13H10BrNO
Molecular Weight276.13 g/mol
Exact Mass274.99
IUPAC Name(E)-1-(4-bromophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C13H10BrNO/c14-11-5-3-10(4-6-11)13(16)8-7-12-2-1-9-15-12/h1-9,15H/b8-7+
InChIKeyVLECYLGSGFXFSA-BQYQJAHWSA-N
XLogP3.67
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-iodophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 2939643
1-(4-ethenylphenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 71400439
(E)-N-hydroxy-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 87266341
(E)-1-(1-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19543332
(E)-2-oxo-4-(1H-pyrrol-2-yl)but-3-enoic acid
CID 103689342
(E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19544559
(E)-1-(5-methylthiophen-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19555209
3-(2-aminophenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 68666739
1-(4-bromophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 3292603
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990
2-[2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrrole
CID 67418156
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one (CID 19541396) is (E)-1-(4-bromophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc[nH]1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is VLECYLGSGFXFSA-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H10BrNO/c14-11-5-3-10(4-6-11)13(16)8-7-12-2-1-9-15-12/h1-9,15H/b8-7+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 276.13 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19541396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).