2-[(5-bromo-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile

C13H12BrN5O — CID 169341352

IUPAC2-[(5-bromo-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1cc(Br)ccc1N1CCOCC1
InChIInChI=1S/C13H12BrN5O/c14-10-1-2-13(19-3-5-20-6-4-19)12(7-10)18-17-11(8-15)9-16/h1-2,7,18H,3-6H2
InChIKeyAZSVLRXFBHLXTJ-UHFFFAOYSA-N
MW334.18 g/mol
LogP2.10
Rot. Bonds3

About 2-[(5-bromo-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile

2-[(5-bromo-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile (PubChem CID 169341352) has the molecular formula C13H12BrN5O and a molecular weight of 334.18 g/mol. Its IUPAC name is 2-[(5-bromo-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile
PubChem CID169341352
Molecular FormulaC13H12BrN5O
Molecular Weight334.18 g/mol
Exact Mass333.02
IUPAC Name2-[(5-bromo-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1cc(Br)ccc1N1CCOCC1
InChIInChI=1S/C13H12BrN5O/c14-10-1-2-13(19-3-5-20-6-4-19)12(7-10)18-17-11(8-15)9-16/h1-2,7,18H,3-6H2
InChIKeyAZSVLRXFBHLXTJ-UHFFFAOYSA-N
XLogP2.10
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chloro-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile
CID 169339155
N-(5-bromo-2-morpholin-4-ylphenyl)-2-cyanoacetamide
CID 86797592
4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid
CID 169338216
N-(5-bromo-2-morpholin-4-ylphenyl)-3-cyanobenzamide
CID 46813523
5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid
CID 169341935
N-(5-bromo-2-morpholin-4-ylphenyl)-2-(methylamino)acetamide
CID 119833776
2-[[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339423
5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile
CID 162241536
2-amino-N-(5-bromo-2-morpholin-4-ylphenyl)propanamide;dihydrochloride
CID 119833777
N-(5-bromo-2-morpholin-4-ylphenyl)-4-chlorobenzamide
CID 55363665
N-(5-bromo-2-morpholin-4-ylphenyl)-2-methylcyclopropane-1-carboxamide
CID 47109483
(E)-N-(5-bromo-2-morpholin-4-ylphenyl)-3-(2-cyanophenyl)prop-2-enamide
CID 55465733

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(5-bromo-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile (CID 169341352) is 2-[(5-bromo-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-bromo-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(5-bromo-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1cc(Br)ccc1N1CCOCC1.
What is the InChIKey of 2-[(5-bromo-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile?
The InChIKey is AZSVLRXFBHLXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O/c14-10-1-2-13(19-3-5-20-6-4-19)12(7-10)18-17-11(8-15)9-16/h1-2,7,18H,3-6H2.
What are the key properties of 2-[(5-bromo-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile?
2-[(5-bromo-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile has a molecular weight of 334.18 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169341352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).