2-[(2-bromo-4-butylphenyl)hydrazinylidene]propanedinitrile

C13H13BrN4 — CID 169338101

IUPAC2-[(2-bromo-4-butylphenyl)hydrazinylidene]propanedinitrile
SMILESCCCCc1ccc(NN=C(C#N)C#N)c(Br)c1
InChIInChI=1S/C13H13BrN4/c1-2-3-4-10-5-6-13(12(14)7-10)18-17-11(8-15)9-16/h5-7,18H,2-4H2,1H3
InChIKeyRVIZIYQQPSTVES-UHFFFAOYSA-N
MW305.18 g/mol
LogP3.61
Rot. Bonds5

About 2-[(2-bromo-4-butylphenyl)hydrazinylidene]propanedinitrile

2-[(2-bromo-4-butylphenyl)hydrazinylidene]propanedinitrile (PubChem CID 169338101) has the molecular formula C13H13BrN4 and a molecular weight of 305.18 g/mol. Its IUPAC name is 2-[(2-bromo-4-butylphenyl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-bromo-4-butylphenyl)hydrazinylidene]propanedinitrile
PubChem CID169338101
Molecular FormulaC13H13BrN4
Molecular Weight305.18 g/mol
Exact Mass304.03
IUPAC Name2-[(2-bromo-4-butylphenyl)hydrazinylidene]propanedinitrile
SMILESCCCCc1ccc(NN=C(C#N)C#N)c(Br)c1
InChIInChI=1S/C13H13BrN4/c1-2-3-4-10-5-6-13(12(14)7-10)18-17-11(8-15)9-16/h5-7,18H,2-4H2,1H3
InChIKeyRVIZIYQQPSTVES-UHFFFAOYSA-N
XLogP3.61
TPSA71.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-butylphenyl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(2-bromo-4-butylphenyl)hydrazinylidene]propanedinitrile (CID 169338101) is 2-[(2-bromo-4-butylphenyl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-bromo-4-butylphenyl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(2-bromo-4-butylphenyl)hydrazinylidene]propanedinitrile is CCCCc1ccc(NN=C(C#N)C#N)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-butylphenyl)hydrazinylidene]propanedinitrile?
The InChIKey is RVIZIYQQPSTVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4/c1-2-3-4-10-5-6-13(12(14)7-10)18-17-11(8-15)9-16/h5-7,18H,2-4H2,1H3.
What are the key properties of 2-[(2-bromo-4-butylphenyl)hydrazinylidene]propanedinitrile?
2-[(2-bromo-4-butylphenyl)hydrazinylidene]propanedinitrile has a molecular weight of 305.18 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-butylphenyl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169338101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).