2-[[2-(4-bromo-3-methylphenyl)-2-chlorohydrazinyl]methylidene]propanedinitrile

C11H8BrClN4 — CID 88703723

IUPAC2-[[2-(4-bromo-3-methylphenyl)-2-chlorohydrazinyl]methylidene]propanedinitrile
SMILESCc1cc(N(Cl)NC=C(C#N)C#N)ccc1Br
InChIInChI=1S/C11H8BrClN4/c1-8-4-10(2-3-11(8)12)17(13)16-7-9(5-14)6-15/h2-4,7,16H,1H3
InChIKeyNPRSZPFPDAGRRV-UHFFFAOYSA-N
MW311.57 g/mol
LogP3.15
Rot. Bonds3

About 2-[[2-(4-bromo-3-methylphenyl)-2-chlorohydrazinyl]methylidene]propanedinitrile

2-[[2-(4-bromo-3-methylphenyl)-2-chlorohydrazinyl]methylidene]propanedinitrile (PubChem CID 88703723) has the molecular formula C11H8BrClN4 and a molecular weight of 311.57 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3-methylphenyl)-2-chlorohydrazinyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(4-bromo-3-methylphenyl)-2-chlorohydrazinyl]methylidene]propanedinitrile
PubChem CID88703723
Molecular FormulaC11H8BrClN4
Molecular Weight311.57 g/mol
Exact Mass309.96
IUPAC Name2-[[2-(4-bromo-3-methylphenyl)-2-chlorohydrazinyl]methylidene]propanedinitrile
SMILESCc1cc(N(Cl)NC=C(C#N)C#N)ccc1Br
InChIInChI=1S/C11H8BrClN4/c1-8-4-10(2-3-11(8)12)17(13)16-7-9(5-14)6-15/h2-4,7,16H,1H3
InChIKeyNPRSZPFPDAGRRV-UHFFFAOYSA-N
XLogP3.15
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.57
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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-(4-bromo-3-methylphenyl)-2-chlorohydrazinyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-(4-bromo-3-methylphenyl)-2-chlorohydrazinyl]methylidene]propanedinitrile (CID 88703723) is 2-[[2-(4-bromo-3-methylphenyl)-2-chlorohydrazinyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(4-bromo-3-methylphenyl)-2-chlorohydrazinyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(4-bromo-3-methylphenyl)-2-chlorohydrazinyl]methylidene]propanedinitrile is Cc1cc(N(Cl)NC=C(C#N)C#N)ccc1Br.
What is the InChIKey of 2-[[2-(4-bromo-3-methylphenyl)-2-chlorohydrazinyl]methylidene]propanedinitrile?
The InChIKey is NPRSZPFPDAGRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN4/c1-8-4-10(2-3-11(8)12)17(13)16-7-9(5-14)6-15/h2-4,7,16H,1H3.
What are the key properties of 2-[[2-(4-bromo-3-methylphenyl)-2-chlorohydrazinyl]methylidene]propanedinitrile?
2-[[2-(4-bromo-3-methylphenyl)-2-chlorohydrazinyl]methylidene]propanedinitrile has a molecular weight of 311.57 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3-methylphenyl)-2-chlorohydrazinyl]methylidene]propanedinitrile is sourced from PubChem (CID 88703723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).