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

C13H10BrNO — CID 92929303

IUPAC(Z)-3-(3-bromophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C\c1cccc(Br)c1)c1ccc[nH]1
InChIInChI=1S/C13H10BrNO/c14-11-4-1-3-10(9-11)6-7-13(16)12-5-2-8-15-12/h1-9,15H/b7-6-
InChIKeyLCYMZLZXIPGGPA-SREVYHEPSA-N
MW276.13 g/mol
LogP3.67
Rot. Bonds3

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

(Z)-3-(3-bromophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 92929303) has the molecular formula C13H10BrNO and a molecular weight of 276.13 g/mol. Its IUPAC name is (Z)-3-(3-bromophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(3-bromophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID92929303
Molecular FormulaC13H10BrNO
Molecular Weight276.13 g/mol
Exact Mass274.99
IUPAC Name(Z)-3-(3-bromophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C\c1cccc(Br)c1)c1ccc[nH]1
InChIInChI=1S/C13H10BrNO/c14-11-4-1-3-10(9-11)6-7-13(16)12-5-2-8-15-12/h1-9,15H/b7-6-
InChIKeyLCYMZLZXIPGGPA-SREVYHEPSA-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

(E)-3-(3-fluorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 7185492
3-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 2952582
(Z)-3-(3-bromophenyl)prop-2-enamide
CID 11775854
(E)-3-(3-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 6282407
diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate)
CID 139145618
3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 67254826
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571
1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one
CID 123139887
1-bromo-3-[(Z)-2-(3-bromophenyl)ethenyl]benzene
CID 15605739
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 24824993
3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 630577

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(3-bromophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one (CID 92929303) is (Z)-3-(3-bromophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(3-bromophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(3-bromophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one is O=C(/C=C\c1cccc(Br)c1)c1ccc[nH]1.
What is the InChIKey of (Z)-3-(3-bromophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is LCYMZLZXIPGGPA-SREVYHEPSA-N. The full InChI is InChI=1S/C13H10BrNO/c14-11-4-1-3-10(9-11)6-7-13(16)12-5-2-8-15-12/h1-9,15H/b7-6-.
What are the key properties of (Z)-3-(3-bromophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
(Z)-3-(3-bromophenyl)-1-(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 (Z)-3-(3-bromophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 92929303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).