3-(2-bromo-3-chloroanilino)-5,6-diethylpyridazine-4-carbonitrile

C15H14BrClN4 — CID 103479532

IUPAC3-(2-bromo-3-chloroanilino)-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(Nc2cccc(Cl)c2Br)c(C#N)c1CC
InChIInChI=1S/C15H14BrClN4/c1-3-9-10(8-18)15(21-20-12(9)4-2)19-13-7-5-6-11(17)14(13)16/h5-7H,3-4H2,1-2H3,(H,19,21)
InChIKeyKUJUHVZYNPYWQO-UHFFFAOYSA-N
MW365.66 g/mol
LogP4.63
Rot. Bonds4

About 3-(2-bromo-3-chloroanilino)-5,6-diethylpyridazine-4-carbonitrile

3-(2-bromo-3-chloroanilino)-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 103479532) has the molecular formula C15H14BrClN4 and a molecular weight of 365.66 g/mol. Its IUPAC name is 3-(2-bromo-3-chloroanilino)-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(2-bromo-3-chloroanilino)-5,6-diethylpyridazine-4-carbonitrile
PubChem CID103479532
Molecular FormulaC15H14BrClN4
Molecular Weight365.66 g/mol
Exact Mass364.01
IUPAC Name3-(2-bromo-3-chloroanilino)-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(Nc2cccc(Cl)c2Br)c(C#N)c1CC
InChIInChI=1S/C15H14BrClN4/c1-3-9-10(8-18)15(21-20-12(9)4-2)19-13-7-5-6-11(17)14(13)16/h5-7H,3-4H2,1-2H3,(H,19,21)
InChIKeyKUJUHVZYNPYWQO-UHFFFAOYSA-N
XLogP4.63
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.66
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-chloroanilino)-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(2-bromo-3-chloroanilino)-5,6-diethylpyridazine-4-carbonitrile (CID 103479532) is 3-(2-bromo-3-chloroanilino)-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(2-bromo-3-chloroanilino)-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(2-bromo-3-chloroanilino)-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(Nc2cccc(Cl)c2Br)c(C#N)c1CC.
What is the InChIKey of 3-(2-bromo-3-chloroanilino)-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is KUJUHVZYNPYWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN4/c1-3-9-10(8-18)15(21-20-12(9)4-2)19-13-7-5-6-11(17)14(13)16/h5-7H,3-4H2,1-2H3,(H,19,21).
What are the key properties of 3-(2-bromo-3-chloroanilino)-5,6-diethylpyridazine-4-carbonitrile?
3-(2-bromo-3-chloroanilino)-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 365.66 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-chloroanilino)-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 103479532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).