2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile

C18H15BrN2O2 — CID 3284313

IUPAC2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)C=C(C#N)C(=O)c1cccc(Oc2ccc(Br)cc2)c1
InChIInChI=1S/C18H15BrN2O2/c1-21(2)12-14(11-20)18(22)13-4-3-5-17(10-13)23-16-8-6-15(19)7-9-16/h3-10,12H,1-2H3
InChIKeyYBIIMEOJAVSMKJ-UHFFFAOYSA-N
MW371.23 g/mol
LogP4.39
Rot. Bonds5

About 2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile

2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile (PubChem CID 3284313) has the molecular formula C18H15BrN2O2 and a molecular weight of 371.23 g/mol. Its IUPAC name is 2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile
PubChem CID3284313
Molecular FormulaC18H15BrN2O2
Molecular Weight371.23 g/mol
Exact Mass370.03
IUPAC Name2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)C=C(C#N)C(=O)c1cccc(Oc2ccc(Br)cc2)c1
InChIInChI=1S/C18H15BrN2O2/c1-21(2)12-14(11-20)18(22)13-4-3-5-17(10-13)23-16-8-6-15(19)7-9-16/h3-10,12H,1-2H3
InChIKeyYBIIMEOJAVSMKJ-UHFFFAOYSA-N
XLogP4.39
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile 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

3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile
CID 54372867
(E)-2-(4-bromobenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 22317021
(E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile
CID 91667323
3-(4-bromophenoxy)-N-methylbenzamide
CID 169337021
(E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 14673985
(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 110191204
(4-bromophenyl) 3-phenoxybenzoate
CID 7900834
3-(4-bromophenoxy)-N-ethylbenzamide
CID 12941905
(Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 67791369
3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
CID 54196567
3-(6-bromonaphthalen-2-yl)oxybenzoic acid
CID 63941501
N-(4-bromophenyl)-3-phenoxybenzamide
CID 1318843

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of 2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile (CID 3284313) is 2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for 2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for 2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile is CN(C)C=C(C#N)C(=O)c1cccc(Oc2ccc(Br)cc2)c1.
What is the InChIKey of 2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is YBIIMEOJAVSMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O2/c1-21(2)12-14(11-20)18(22)13-4-3-5-17(10-13)23-16-8-6-15(19)7-9-16/h3-10,12H,1-2H3.
What are the key properties of 2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile?
2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 371.23 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 3284313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).