2-N,3-N-bis(4-chlorophenyl)butane-2,3-diimine

C16H14Cl2N2 — CID 1284709

IUPAC2-N,3-N-bis(4-chlorophenyl)butane-2,3-diimine
SMILESCC(=N\c1ccc(Cl)cc1)/C(C)=N/c1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl2N2/c1-11(19-15-7-3-13(17)4-8-15)12(2)20-16-9-5-14(18)6-10-16/h3-10H,1-2H3/b19-11+,20-12+
InChIKeyKLBSWRHIUJTGKZ-AYKLPDECSA-N
MW305.21 g/mol
LogP5.88
Rot. Bonds3

About 2-N,3-N-bis(4-chlorophenyl)butane-2,3-diimine

2-N,3-N-bis(4-chlorophenyl)butane-2,3-diimine (PubChem CID 1284709) has the molecular formula C16H14Cl2N2 and a molecular weight of 305.21 g/mol. Its IUPAC name is 2-N,3-N-bis(4-chlorophenyl)butane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis(4-chlorophenyl)butane-2,3-diimine
PubChem CID1284709
Molecular FormulaC16H14Cl2N2
Molecular Weight305.21 g/mol
Exact Mass304.05
IUPAC Name2-N,3-N-bis(4-chlorophenyl)butane-2,3-diimine
SMILESCC(=N\c1ccc(Cl)cc1)/C(C)=N/c1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl2N2/c1-11(19-15-7-3-13(17)4-8-15)12(2)20-16-9-5-14(18)6-10-16/h3-10H,1-2H3/b19-11+,20-12+
InChIKeyKLBSWRHIUJTGKZ-AYKLPDECSA-N
XLogP5.88
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.21
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(4-chlorophenyl)butane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis(4-chlorophenyl)butane-2,3-diimine (CID 1284709) is 2-N,3-N-bis(4-chlorophenyl)butane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis(4-chlorophenyl)butane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis(4-chlorophenyl)butane-2,3-diimine is CC(=N\c1ccc(Cl)cc1)/C(C)=N/c1ccc(Cl)cc1.
What is the InChIKey of 2-N,3-N-bis(4-chlorophenyl)butane-2,3-diimine?
The InChIKey is KLBSWRHIUJTGKZ-AYKLPDECSA-N. The full InChI is InChI=1S/C16H14Cl2N2/c1-11(19-15-7-3-13(17)4-8-15)12(2)20-16-9-5-14(18)6-10-16/h3-10H,1-2H3/b19-11+,20-12+.
What are the key properties of 2-N,3-N-bis(4-chlorophenyl)butane-2,3-diimine?
2-N,3-N-bis(4-chlorophenyl)butane-2,3-diimine has a molecular weight of 305.21 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(4-chlorophenyl)butane-2,3-diimine is sourced from PubChem (CID 1284709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).