2-(4-bromophenyl)-3,3-bis(dimethylamino)prop-2-enenitrile

C13H16BrN3 — CID 100986676

IUPAC2-(4-bromophenyl)-3,3-bis(dimethylamino)prop-2-enenitrile
SMILESCN(C)C(=C(C#N)c1ccc(Br)cc1)N(C)C
InChIInChI=1S/C13H16BrN3/c1-16(2)13(17(3)4)12(9-15)10-5-7-11(14)8-6-10/h5-8H,1-4H3
InChIKeyDVGOQDKQSIEFSX-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.76
Rot. Bonds3

About 2-(4-bromophenyl)-3,3-bis(dimethylamino)prop-2-enenitrile

2-(4-bromophenyl)-3,3-bis(dimethylamino)prop-2-enenitrile (PubChem CID 100986676) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3,3-bis(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3,3-bis(dimethylamino)prop-2-enenitrile
PubChem CID100986676
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name2-(4-bromophenyl)-3,3-bis(dimethylamino)prop-2-enenitrile
SMILESCN(C)C(=C(C#N)c1ccc(Br)cc1)N(C)C
InChIInChI=1S/C13H16BrN3/c1-16(2)13(17(3)4)12(9-15)10-5-7-11(14)8-6-10/h5-8H,1-4H3
InChIKeyDVGOQDKQSIEFSX-UHFFFAOYSA-N
XLogP2.76
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,3-bis(4-bromophenyl)but-2-enedinitrile
CID 139204036
2-(4-bromophenyl)prop-2-enenitrile
CID 82077593
2-[1-(4-bromophenyl)ethylidene]propanedinitrile
CID 793588
(E)-3-amino-3-(4-bromophenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 113365334
4-bromo-N,N-dimethylbenzenecarbotelluroamide
CID 86022368
(E)-2-(4-bromobenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 22317021
(Z)-3-(4-bromoanilino)-2-(4-chlorophenyl)-3-methylsulfanylprop-2-enenitrile
CID 42642962
(E)-3-(4-bromophenyl)-3-isocyano-2-[4-(N-phenylanilino)phenyl]prop-2-enenitrile
CID 153425535
(Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile
CID 58719896
[(E)-3,4-bis(4-bromophenyl)-6-trimethylsilylhex-3-en-1,5-diynyl]-trimethylsilane
CID 122401874
3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
CID 71381944
2-(4-bromophenyl)but-2-enedinitrile
CID 175198825

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3,3-bis(dimethylamino)prop-2-enenitrile?
The IUPAC name of 2-(4-bromophenyl)-3,3-bis(dimethylamino)prop-2-enenitrile (CID 100986676) is 2-(4-bromophenyl)-3,3-bis(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3,3-bis(dimethylamino)prop-2-enenitrile?
The canonical SMILES for 2-(4-bromophenyl)-3,3-bis(dimethylamino)prop-2-enenitrile is CN(C)C(=C(C#N)c1ccc(Br)cc1)N(C)C.
What is the InChIKey of 2-(4-bromophenyl)-3,3-bis(dimethylamino)prop-2-enenitrile?
The InChIKey is DVGOQDKQSIEFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-16(2)13(17(3)4)12(9-15)10-5-7-11(14)8-6-10/h5-8H,1-4H3.
What are the key properties of 2-(4-bromophenyl)-3,3-bis(dimethylamino)prop-2-enenitrile?
2-(4-bromophenyl)-3,3-bis(dimethylamino)prop-2-enenitrile has a molecular weight of 294.20 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3,3-bis(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 100986676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).