3-[(6-chloropyridazin-3-yl)amino]-4-methylbenzonitrile

C12H9ClN4 — CID 62105253

IUPAC3-[(6-chloropyridazin-3-yl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1ccc(Cl)nn1
InChIInChI=1S/C12H9ClN4/c1-8-2-3-9(7-14)6-10(8)15-12-5-4-11(13)16-17-12/h2-6H,1H3,(H,15,17)
InChIKeyXVINVQKTCMBTHQ-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.05
Rot. Bonds2

About 3-[(6-chloropyridazin-3-yl)amino]-4-methylbenzonitrile

3-[(6-chloropyridazin-3-yl)amino]-4-methylbenzonitrile (PubChem CID 62105253) has the molecular formula C12H9ClN4 and a molecular weight of 244.69 g/mol. Its IUPAC name is 3-[(6-chloropyridazin-3-yl)amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(6-chloropyridazin-3-yl)amino]-4-methylbenzonitrile
PubChem CID62105253
Molecular FormulaC12H9ClN4
Molecular Weight244.69 g/mol
Exact Mass244.05
IUPAC Name3-[(6-chloropyridazin-3-yl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1ccc(Cl)nn1
InChIInChI=1S/C12H9ClN4/c1-8-2-3-9(7-14)6-10(8)15-12-5-4-11(13)16-17-12/h2-6H,1H3,(H,15,17)
InChIKeyXVINVQKTCMBTHQ-UHFFFAOYSA-N
XLogP3.05
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(6-chloropyridazin-3-yl)amino]benzonitrile
CID 107792409
3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile
CID 55213185
3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile
CID 115474055
4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile
CID 102750947
4-chloro-2-[(6-chloropyridazin-3-yl)amino]benzonitrile
CID 64918738
3-[(4-amino-5-methyl-2-pyridinyl)amino]-4-methylbenzonitrile
CID 83266542
3-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80908717
6-(2,5-dimethylanilino)pyridine-3-carbonitrile;ethane
CID 143918294
2-chloro-6-[2-methyl-5-(trifluoromethyl)anilino]pyridine-4-carbonitrile
CID 83077729
4-methyl-3-(2-methylhydrazinyl)benzonitrile
CID 143275745
6-chloro-N-(5-cyano-2-methylphenyl)pyridine-3-carboxamide
CID 47475855
6-chloro-N-(1,3-dimethylpyrazol-4-yl)pyridazin-3-amine
CID 102806146

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloropyridazin-3-yl)amino]-4-methylbenzonitrile?
The IUPAC name of 3-[(6-chloropyridazin-3-yl)amino]-4-methylbenzonitrile (CID 62105253) is 3-[(6-chloropyridazin-3-yl)amino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(6-chloropyridazin-3-yl)amino]-4-methylbenzonitrile?
The canonical SMILES for 3-[(6-chloropyridazin-3-yl)amino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1Nc1ccc(Cl)nn1.
What is the InChIKey of 3-[(6-chloropyridazin-3-yl)amino]-4-methylbenzonitrile?
The InChIKey is XVINVQKTCMBTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4/c1-8-2-3-9(7-14)6-10(8)15-12-5-4-11(13)16-17-12/h2-6H,1H3,(H,15,17).
What are the key properties of 3-[(6-chloropyridazin-3-yl)amino]-4-methylbenzonitrile?
3-[(6-chloropyridazin-3-yl)amino]-4-methylbenzonitrile has a molecular weight of 244.69 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloropyridazin-3-yl)amino]-4-methylbenzonitrile is sourced from PubChem (CID 62105253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).