2-[(2E,4E,6E)-7-bromo-7-hydroxyhepta-2,4,6-trienylidene]propanedinitrile

C10H7BrN2O — CID 163800941

IUPAC2-[(2E,4E,6E)-7-bromo-7-hydroxyhepta-2,4,6-trienylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C/C=C/C=C(\O)Br
InChIInChI=1S/C10H7BrN2O/c11-10(14)6-4-2-1-3-5-9(7-12)8-13/h1-6,14H/b3-1+,4-2+,10-6-
InChIKeyNEWVSFJQZGKIAA-HPZAJUQXSA-N
MW251.08 g/mol
LogP2.87
Rot. Bonds3

About 2-[(2E,4E,6E)-7-bromo-7-hydroxyhepta-2,4,6-trienylidene]propanedinitrile

2-[(2E,4E,6E)-7-bromo-7-hydroxyhepta-2,4,6-trienylidene]propanedinitrile (PubChem CID 163800941) has the molecular formula C10H7BrN2O and a molecular weight of 251.08 g/mol. Its IUPAC name is 2-[(2E,4E,6E)-7-bromo-7-hydroxyhepta-2,4,6-trienylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E,4E,6E)-7-bromo-7-hydroxyhepta-2,4,6-trienylidene]propanedinitrile
PubChem CID163800941
Molecular FormulaC10H7BrN2O
Molecular Weight251.08 g/mol
Exact Mass249.97
IUPAC Name2-[(2E,4E,6E)-7-bromo-7-hydroxyhepta-2,4,6-trienylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C/C=C/C=C(\O)Br
InChIInChI=1S/C10H7BrN2O/c11-10(14)6-4-2-1-3-5-9(7-12)8-13/h1-6,14H/b3-1+,4-2+,10-6-
InChIKeyNEWVSFJQZGKIAA-HPZAJUQXSA-N
XLogP2.87
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-hepta-1,3,5-triene-1,1,7,7-tetracarbonitrile
CID 14273405
2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile
CID 575621
2-[(2E)-2-hydroxyiminoethylidene]propanedinitrile
CID 12631472
2-(3-hydroxybut-2-enylidene)propanedinitrile
CID 71439504
tetramethylazanium;[(3E,5E)-2,8,8-tricyanoocta-1,3,5,7-tetraenylidene]azanide
CID 44669478
(2Z,4E)-2-bromohexa-2,4-dienenitrile
CID 24851488
2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile
CID 171376716
2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]propanedinitrile
CID 14470354
2-[3-[bis(2-cyanoethyl)amino]prop-2-enylidene]propanedinitrile
CID 54191205
2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile
CID 54099191
2-(hydroxymethylidene)propanedinitrile
CID 11105312
2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile
CID 100943340

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E,6E)-7-bromo-7-hydroxyhepta-2,4,6-trienylidene]propanedinitrile?
The IUPAC name of 2-[(2E,4E,6E)-7-bromo-7-hydroxyhepta-2,4,6-trienylidene]propanedinitrile (CID 163800941) is 2-[(2E,4E,6E)-7-bromo-7-hydroxyhepta-2,4,6-trienylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E,4E,6E)-7-bromo-7-hydroxyhepta-2,4,6-trienylidene]propanedinitrile?
The canonical SMILES for 2-[(2E,4E,6E)-7-bromo-7-hydroxyhepta-2,4,6-trienylidene]propanedinitrile is N#CC(C#N)=C/C=C/C=C/C=C(\O)Br.
What is the InChIKey of 2-[(2E,4E,6E)-7-bromo-7-hydroxyhepta-2,4,6-trienylidene]propanedinitrile?
The InChIKey is NEWVSFJQZGKIAA-HPZAJUQXSA-N. The full InChI is InChI=1S/C10H7BrN2O/c11-10(14)6-4-2-1-3-5-9(7-12)8-13/h1-6,14H/b3-1+,4-2+,10-6-.
What are the key properties of 2-[(2E,4E,6E)-7-bromo-7-hydroxyhepta-2,4,6-trienylidene]propanedinitrile?
2-[(2E,4E,6E)-7-bromo-7-hydroxyhepta-2,4,6-trienylidene]propanedinitrile has a molecular weight of 251.08 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E,6E)-7-bromo-7-hydroxyhepta-2,4,6-trienylidene]propanedinitrile is sourced from PubChem (CID 163800941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).