6-[[4-(2-bromoethyl)-2,6-dichlorophenyl]methyl]-3-chloro-4-propan-2-ylpyridazine

C16H16BrCl3N2 — CID 163720733

IUPAC6-[[4-(2-bromoethyl)-2,6-dichlorophenyl]methyl]-3-chloro-4-propan-2-ylpyridazine
SMILESCC(C)c1cc(Cc2c(Cl)cc(CCBr)cc2Cl)nnc1Cl
InChIInChI=1S/C16H16BrCl3N2/c1-9(2)12-7-11(21-22-16(12)20)8-13-14(18)5-10(3-4-17)6-15(13)19/h5-7,9H,3-4,8H2,1-2H3
InChIKeyKRIPLXQZRIESHX-UHFFFAOYSA-N
MW422.58 g/mol
LogP6.09
Rot. Bonds5

About 6-[[4-(2-bromoethyl)-2,6-dichlorophenyl]methyl]-3-chloro-4-propan-2-ylpyridazine

6-[[4-(2-bromoethyl)-2,6-dichlorophenyl]methyl]-3-chloro-4-propan-2-ylpyridazine (PubChem CID 163720733) has the molecular formula C16H16BrCl3N2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 6-[[4-(2-bromoethyl)-2,6-dichlorophenyl]methyl]-3-chloro-4-propan-2-ylpyridazine.

Molecular Properties

Compound Name6-[[4-(2-bromoethyl)-2,6-dichlorophenyl]methyl]-3-chloro-4-propan-2-ylpyridazine
PubChem CID163720733
Molecular FormulaC16H16BrCl3N2
Molecular Weight422.58 g/mol
Exact Mass419.96
IUPAC Name6-[[4-(2-bromoethyl)-2,6-dichlorophenyl]methyl]-3-chloro-4-propan-2-ylpyridazine
SMILESCC(C)c1cc(Cc2c(Cl)cc(CCBr)cc2Cl)nnc1Cl
InChIInChI=1S/C16H16BrCl3N2/c1-9(2)12-7-11(21-22-16(12)20)8-13-14(18)5-10(3-4-17)6-15(13)19/h5-7,9H,3-4,8H2,1-2H3
InChIKeyKRIPLXQZRIESHX-UHFFFAOYSA-N
XLogP6.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-bromoethyl)-2,6-dichlorophenyl]methyl]-3-chloro-4-propan-2-ylpyridazine?
The IUPAC name of 6-[[4-(2-bromoethyl)-2,6-dichlorophenyl]methyl]-3-chloro-4-propan-2-ylpyridazine (CID 163720733) is 6-[[4-(2-bromoethyl)-2,6-dichlorophenyl]methyl]-3-chloro-4-propan-2-ylpyridazine.
What is the SMILES notation for 6-[[4-(2-bromoethyl)-2,6-dichlorophenyl]methyl]-3-chloro-4-propan-2-ylpyridazine?
The canonical SMILES for 6-[[4-(2-bromoethyl)-2,6-dichlorophenyl]methyl]-3-chloro-4-propan-2-ylpyridazine is CC(C)c1cc(Cc2c(Cl)cc(CCBr)cc2Cl)nnc1Cl.
What is the InChIKey of 6-[[4-(2-bromoethyl)-2,6-dichlorophenyl]methyl]-3-chloro-4-propan-2-ylpyridazine?
The InChIKey is KRIPLXQZRIESHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl3N2/c1-9(2)12-7-11(21-22-16(12)20)8-13-14(18)5-10(3-4-17)6-15(13)19/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 6-[[4-(2-bromoethyl)-2,6-dichlorophenyl]methyl]-3-chloro-4-propan-2-ylpyridazine?
6-[[4-(2-bromoethyl)-2,6-dichlorophenyl]methyl]-3-chloro-4-propan-2-ylpyridazine has a molecular weight of 422.58 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-bromoethyl)-2,6-dichlorophenyl]methyl]-3-chloro-4-propan-2-ylpyridazine is sourced from PubChem (CID 163720733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).