3-(2-chloro-4-iodoanilino)-5,6-diethylpyridazine-4-carbonitrile

C15H14ClIN4 — CID 107606703

IUPAC3-(2-chloro-4-iodoanilino)-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(Nc2ccc(I)cc2Cl)c(C#N)c1CC
InChIInChI=1S/C15H14ClIN4/c1-3-10-11(8-18)15(21-20-13(10)4-2)19-14-6-5-9(17)7-12(14)16/h5-7H,3-4H2,1-2H3,(H,19,21)
InChIKeyPPJLPLMOHVEACO-UHFFFAOYSA-N
MW412.66 g/mol
LogP4.47
Rot. Bonds4

About 3-(2-chloro-4-iodoanilino)-5,6-diethylpyridazine-4-carbonitrile

3-(2-chloro-4-iodoanilino)-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 107606703) has the molecular formula C15H14ClIN4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 3-(2-chloro-4-iodoanilino)-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(2-chloro-4-iodoanilino)-5,6-diethylpyridazine-4-carbonitrile
PubChem CID107606703
Molecular FormulaC15H14ClIN4
Molecular Weight412.66 g/mol
Exact Mass412.00
IUPAC Name3-(2-chloro-4-iodoanilino)-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(Nc2ccc(I)cc2Cl)c(C#N)c1CC
InChIInChI=1S/C15H14ClIN4/c1-3-10-11(8-18)15(21-20-13(10)4-2)19-14-6-5-9(17)7-12(14)16/h5-7H,3-4H2,1-2H3,(H,19,21)
InChIKeyPPJLPLMOHVEACO-UHFFFAOYSA-N
XLogP4.47
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.66
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile
CID 80508584
3-(2-bromo-3-chloroanilino)-5,6-diethylpyridazine-4-carbonitrile
CID 103479532
3-(4-bromo-2-fluoroanilino)-5,6-diethylpyridazine-4-carbonitrile
CID 80508420
3-(3-bromo-4-methylanilino)-5,6-diethylpyridazine-4-carbonitrile
CID 80504590
3-[4-(2-cyanopropan-2-yl)anilino]-5,6-diethylpyridazine-4-carbonitrile
CID 133373625
3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile
CID 80502090
N-(2-chloro-4-iodophenyl)-5-ethyl-6-hydrazinylpyrimidin-4-amine
CID 107604941
3-[[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]amino]-5,6-diethylpyridazine-4-carbonitrile
CID 133377207
5,6-diethyl-3-[(4-methyl-1,3-thiazol-2-yl)amino]pyridazine-4-carbonitrile
CID 80509164
3,5-dichloro-6-N-(2-chloro-4-iodophenyl)-2-N-ethylpyridine-2,6-diamine
CID 107604767
methyl N-[4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]phenyl]-N-methylcarbamate
CID 133360147
5,6-diethyl-3-[(1-ethylpyrazol-4-yl)amino]pyridazine-4-carbonitrile
CID 80509479

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-iodoanilino)-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(2-chloro-4-iodoanilino)-5,6-diethylpyridazine-4-carbonitrile (CID 107606703) is 3-(2-chloro-4-iodoanilino)-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(2-chloro-4-iodoanilino)-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(2-chloro-4-iodoanilino)-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(Nc2ccc(I)cc2Cl)c(C#N)c1CC.
What is the InChIKey of 3-(2-chloro-4-iodoanilino)-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is PPJLPLMOHVEACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClIN4/c1-3-10-11(8-18)15(21-20-13(10)4-2)19-14-6-5-9(17)7-12(14)16/h5-7H,3-4H2,1-2H3,(H,19,21).
What are the key properties of 3-(2-chloro-4-iodoanilino)-5,6-diethylpyridazine-4-carbonitrile?
3-(2-chloro-4-iodoanilino)-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 412.66 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-iodoanilino)-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 107606703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).