1-(3-bromophenyl)-3-pyridin-1-ium-1-ylprop-2-en-1-one chloride

C14H11BrClNO — CID 73449206

IUPAC1-(3-bromophenyl)-3-pyridin-1-ium-1-ylprop-2-en-1-one chloride
SMILESO=C(C=C[n+]1ccccc1)c1cccc(Br)c1.[Cl-]
InChIInChI=1S/C14H11BrNO.ClH/c15-13-6-4-5-12(11-13)14(17)7-10-16-8-2-1-3-9-16;/h1-11H;1H/q+1;/p-1
InChIKeyDJRIQQRIKZBOBY-UHFFFAOYSA-M
MW324.61 g/mol
LogP0.09
Rot. Bonds3

About 1-(3-bromophenyl)-3-pyridin-1-ium-1-ylprop-2-en-1-one chloride

1-(3-bromophenyl)-3-pyridin-1-ium-1-ylprop-2-en-1-one chloride (PubChem CID 73449206) has the molecular formula C14H11BrClNO and a molecular weight of 324.61 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-pyridin-1-ium-1-ylprop-2-en-1-one chloride.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-pyridin-1-ium-1-ylprop-2-en-1-one chloride
PubChem CID73449206
Molecular FormulaC14H11BrClNO
Molecular Weight324.61 g/mol
Exact Mass322.97
IUPAC Name1-(3-bromophenyl)-3-pyridin-1-ium-1-ylprop-2-en-1-one chloride
SMILESO=C(C=C[n+]1ccccc1)c1cccc(Br)c1.[Cl-]
InChIInChI=1S/C14H11BrNO.ClH/c15-13-6-4-5-12(11-13)14(17)7-10-16-8-2-1-3-9-16;/h1-11H;1H/q+1;/p-1
InChIKeyDJRIQQRIKZBOBY-UHFFFAOYSA-M
XLogP0.09
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.61
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one
CID 6041695
1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 2806204
1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one
CID 123139887
1-(3-bromophenyl)-5,5-dichloropenta-2,4-dien-1-one
CID 71346907
1-(3-bromophenyl)-3-ethoxyprop-2-en-1-one
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N'-[(Z)-3-(3-bromophenyl)-3-oxoprop-1-enyl]benzohydrazide
CID 5369633
(2Z)-1-(3-bromophenyl)-2-hydroxyiminoethanone
CID 125475811
(2E,4Z)-1-(3-bromophenyl)-6-phenylhexa-2,4-dien-1-one
CID 139259982
3-(3-bromophenyl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 7307866
(E)-3-(7-bromonaphthalen-2-yl)-1-(3-bromophenyl)prop-2-en-1-one
CID 122677119
3-bromobenzoic acid;ethane
CID 143530590
1-(3-bromophenyl)-3-(4-chlorophenyl)sulfanylprop-2-en-1-one
CID 554741

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-pyridin-1-ium-1-ylprop-2-en-1-one chloride?
The IUPAC name of 1-(3-bromophenyl)-3-pyridin-1-ium-1-ylprop-2-en-1-one chloride (CID 73449206) is 1-(3-bromophenyl)-3-pyridin-1-ium-1-ylprop-2-en-1-one chloride.
What is the SMILES notation for 1-(3-bromophenyl)-3-pyridin-1-ium-1-ylprop-2-en-1-one chloride?
The canonical SMILES for 1-(3-bromophenyl)-3-pyridin-1-ium-1-ylprop-2-en-1-one chloride is O=C(C=C[n+]1ccccc1)c1cccc(Br)c1.[Cl-].
What is the InChIKey of 1-(3-bromophenyl)-3-pyridin-1-ium-1-ylprop-2-en-1-one chloride?
The InChIKey is DJRIQQRIKZBOBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11BrNO.ClH/c15-13-6-4-5-12(11-13)14(17)7-10-16-8-2-1-3-9-16;/h1-11H;1H/q+1;/p-1.
What are the key properties of 1-(3-bromophenyl)-3-pyridin-1-ium-1-ylprop-2-en-1-one chloride?
1-(3-bromophenyl)-3-pyridin-1-ium-1-ylprop-2-en-1-one chloride has a molecular weight of 324.61 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-pyridin-1-ium-1-ylprop-2-en-1-one chloride is sourced from PubChem (CID 73449206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).