2-[(E)-3-(4-bromoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile

C14H13BrN4 — CID 1486853

IUPAC2-[(E)-3-(4-bromoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile
SMILESCN(C)C(/C=C/Nc1ccc(Br)cc1)=C(C#N)C#N
InChIInChI=1S/C14H13BrN4/c1-19(2)14(11(9-16)10-17)7-8-18-13-5-3-12(15)4-6-13/h3-8,18H,1-2H3/b8-7+
InChIKeyQGIROQGHZQHYIP-BQYQJAHWSA-N
MW317.19 g/mol
LogP3.24
Rot. Bonds4

About 2-[(E)-3-(4-bromoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile

2-[(E)-3-(4-bromoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile (PubChem CID 1486853) has the molecular formula C14H13BrN4 and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-[(E)-3-(4-bromoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-(4-bromoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile
PubChem CID1486853
Molecular FormulaC14H13BrN4
Molecular Weight317.19 g/mol
Exact Mass316.03
IUPAC Name2-[(E)-3-(4-bromoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile
SMILESCN(C)C(/C=C/Nc1ccc(Br)cc1)=C(C#N)C#N
InChIInChI=1S/C14H13BrN4/c1-19(2)14(11(9-16)10-17)7-8-18-13-5-3-12(15)4-6-13/h3-8,18H,1-2H3/b8-7+
InChIKeyQGIROQGHZQHYIP-BQYQJAHWSA-N
XLogP3.24
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-bromoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-(4-bromoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile (CID 1486853) is 2-[(E)-3-(4-bromoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-(4-bromoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-(4-bromoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile is CN(C)C(/C=C/Nc1ccc(Br)cc1)=C(C#N)C#N.
What is the InChIKey of 2-[(E)-3-(4-bromoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile?
The InChIKey is QGIROQGHZQHYIP-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H13BrN4/c1-19(2)14(11(9-16)10-17)7-8-18-13-5-3-12(15)4-6-13/h3-8,18H,1-2H3/b8-7+.
What are the key properties of 2-[(E)-3-(4-bromoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile?
2-[(E)-3-(4-bromoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile has a molecular weight of 317.19 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-bromoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 1486853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).