(E)-1-(4-bromophenyl)-3-[(6-methylpyridin-1-ium-2-yl)amino]prop-2-en-1-one

C15H14BrN2O+ — CID 2277485

IUPAC(E)-1-(4-bromophenyl)-3-[(6-methylpyridin-1-ium-2-yl)amino]prop-2-en-1-one
SMILESCc1cccc(N/C=C/C(=O)c2ccc(Br)cc2)[nH+]1
InChIInChI=1S/C15H13BrN2O/c1-11-3-2-4-15(18-11)17-10-9-14(19)12-5-7-13(16)8-6-12/h2-10H,1H3,(H,17,18)/p+1/b10-9+
InChIKeyZYPXFVKFBHULDH-MDZDMXLPSA-O
MW318.19 g/mol
LogP3.38
Rot. Bonds4

About (E)-1-(4-bromophenyl)-3-[(6-methylpyridin-1-ium-2-yl)amino]prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-[(6-methylpyridin-1-ium-2-yl)amino]prop-2-en-1-one (PubChem CID 2277485) has the molecular formula C15H14BrN2O+ and a molecular weight of 318.19 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-[(6-methylpyridin-1-ium-2-yl)amino]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-[(6-methylpyridin-1-ium-2-yl)amino]prop-2-en-1-one
PubChem CID2277485
Molecular FormulaC15H14BrN2O+
Molecular Weight318.19 g/mol
Exact Mass317.03
IUPAC Name(E)-1-(4-bromophenyl)-3-[(6-methylpyridin-1-ium-2-yl)amino]prop-2-en-1-one
SMILESCc1cccc(N/C=C/C(=O)c2ccc(Br)cc2)[nH+]1
InChIInChI=1S/C15H13BrN2O/c1-11-3-2-4-15(18-11)17-10-9-14(19)12-5-7-13(16)8-6-12/h2-10H,1H3,(H,17,18)/p+1/b10-9+
InChIKeyZYPXFVKFBHULDH-MDZDMXLPSA-O
XLogP3.38
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 799106
(E)-3-(4-bromoanilino)-1-phenylprop-2-en-1-one
CID 2244710
1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one
CID 2917145
(E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one
CID 51042951
3-(2-aminoanilino)-1-(4-bromophenyl)prop-2-en-1-one
CID 171157320
(E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51042955
ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2189654
1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one
CID 171157213
(E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one
CID 51045775
1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one
CID 887227
(Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 18530697
1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
CID 2849249

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-[(6-methylpyridin-1-ium-2-yl)amino]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-[(6-methylpyridin-1-ium-2-yl)amino]prop-2-en-1-one (CID 2277485) is (E)-1-(4-bromophenyl)-3-[(6-methylpyridin-1-ium-2-yl)amino]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-[(6-methylpyridin-1-ium-2-yl)amino]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-[(6-methylpyridin-1-ium-2-yl)amino]prop-2-en-1-one is Cc1cccc(N/C=C/C(=O)c2ccc(Br)cc2)[nH+]1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-[(6-methylpyridin-1-ium-2-yl)amino]prop-2-en-1-one?
The InChIKey is ZYPXFVKFBHULDH-MDZDMXLPSA-O. The full InChI is InChI=1S/C15H13BrN2O/c1-11-3-2-4-15(18-11)17-10-9-14(19)12-5-7-13(16)8-6-12/h2-10H,1H3,(H,17,18)/p+1/b10-9+.
What are the key properties of (E)-1-(4-bromophenyl)-3-[(6-methylpyridin-1-ium-2-yl)amino]prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-[(6-methylpyridin-1-ium-2-yl)amino]prop-2-en-1-one has a molecular weight of 318.19 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-[(6-methylpyridin-1-ium-2-yl)amino]prop-2-en-1-one is sourced from PubChem (CID 2277485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).