2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile

C17H17BrN4 — CID 168606410

IUPAC2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCC(C)c1cc(Br)cc(C(C)C)c1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C17H17BrN4/c1-10(2)14-5-13(18)6-15(11(3)4)17(14)22-16(9-21)12(7-19)8-20/h5-6,10-11,22H,1-4H3
InChIKeyITZUYSKDXHLMSY-UHFFFAOYSA-N
MW357.26 g/mol
LogP4.93
Rot. Bonds4

About 2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile

2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168606410) has the molecular formula C17H17BrN4 and a molecular weight of 357.26 g/mol. Its IUPAC name is 2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168606410
Molecular FormulaC17H17BrN4
Molecular Weight357.26 g/mol
Exact Mass356.06
IUPAC Name2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCC(C)c1cc(Br)cc(C(C)C)c1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C17H17BrN4/c1-10(2)14-5-13(18)6-15(11(3)4)17(14)22-16(9-21)12(7-19)8-20/h5-6,10-11,22H,1-4H3
InChIKeyITZUYSKDXHLMSY-UHFFFAOYSA-N
XLogP4.93
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610511
2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606415
2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607939
2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 168606404
2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168606506
3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606279
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606210
2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168608107
2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168609986
2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile
CID 168606921
2-(2,6-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 13198991

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile (CID 168606410) is 2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile is CC(C)c1cc(Br)cc(C(C)C)c1NC(C#N)=C(C#N)C#N.
What is the InChIKey of 2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is ITZUYSKDXHLMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4/c1-10(2)14-5-13(18)6-15(11(3)4)17(14)22-16(9-21)12(7-19)8-20/h5-6,10-11,22H,1-4H3.
What are the key properties of 2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 357.26 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).