[3-(4-bromophenyl)-3-oxopropylidene]-propan-2-ylazanium

C12H15BrNO+ — CID 7031414

IUPAC[3-(4-bromophenyl)-3-oxopropylidene]-propan-2-ylazanium
SMILESCC(C)/[NH+]=C/CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO/c1-9(2)14-8-7-12(15)10-3-5-11(13)6-4-10/h3-6,8-9H,7H2,1-2H3/p+1/b14-8+
InChIKeyGKAMIRVNEPVNFL-RIYZIHGNSA-O
MW269.16 g/mol
LogP1.58
Rot. Bonds4

About [3-(4-bromophenyl)-3-oxopropylidene]-propan-2-ylazanium

[3-(4-bromophenyl)-3-oxopropylidene]-propan-2-ylazanium (PubChem CID 7031414) has the molecular formula C12H15BrNO+ and a molecular weight of 269.16 g/mol. Its IUPAC name is [3-(4-bromophenyl)-3-oxopropylidene]-propan-2-ylazanium.

Molecular Properties

Compound Name[3-(4-bromophenyl)-3-oxopropylidene]-propan-2-ylazanium
PubChem CID7031414
Molecular FormulaC12H15BrNO+
Molecular Weight269.16 g/mol
Exact Mass268.03
IUPAC Name[3-(4-bromophenyl)-3-oxopropylidene]-propan-2-ylazanium
SMILESCC(C)/[NH+]=C/CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO/c1-9(2)14-8-7-12(15)10-3-5-11(13)6-4-10/h3-6,8-9H,7H2,1-2H3/p+1/b14-8+
InChIKeyGKAMIRVNEPVNFL-RIYZIHGNSA-O
XLogP1.58
TPSA31.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.16
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [3-(4-bromophenyl)-3-oxopropylidene]-propan-2-ylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromophenyl)-3-hydroxyiminopropan-1-one
CID 173446959
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498
(3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione
CID 51567159
1-(4-bromophenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412794
1-(4-bromophenyl)-2-phosphanylethanone;hydrobromide
CID 173013220
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
1-(4-bromophenyl)pentan-1-one;2-fluoropropane
CID 143849337
[3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride
CID 139082701
1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone
CID 107752789
1-(4-bromophenyl)-2-(tribromo-λ4-tellanyl)ethanone
CID 134926841
(3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one
CID 766976
3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid
CID 46929386

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-3-oxopropylidene]-propan-2-ylazanium?
The IUPAC name of [3-(4-bromophenyl)-3-oxopropylidene]-propan-2-ylazanium (CID 7031414) is [3-(4-bromophenyl)-3-oxopropylidene]-propan-2-ylazanium.
What is the SMILES notation for [3-(4-bromophenyl)-3-oxopropylidene]-propan-2-ylazanium?
The canonical SMILES for [3-(4-bromophenyl)-3-oxopropylidene]-propan-2-ylazanium is CC(C)/[NH+]=C/CC(=O)c1ccc(Br)cc1.
What is the InChIKey of [3-(4-bromophenyl)-3-oxopropylidene]-propan-2-ylazanium?
The InChIKey is GKAMIRVNEPVNFL-RIYZIHGNSA-O. The full InChI is InChI=1S/C12H14BrNO/c1-9(2)14-8-7-12(15)10-3-5-11(13)6-4-10/h3-6,8-9H,7H2,1-2H3/p+1/b14-8+.
What are the key properties of [3-(4-bromophenyl)-3-oxopropylidene]-propan-2-ylazanium?
[3-(4-bromophenyl)-3-oxopropylidene]-propan-2-ylazanium has a molecular weight of 269.16 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-3-oxopropylidene]-propan-2-ylazanium is sourced from PubChem (CID 7031414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).