3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile

C13H10ClN3 — CID 55213185

IUPAC3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1cccc(Cl)n1
InChIInChI=1S/C13H10ClN3/c1-9-5-6-10(8-15)7-11(9)16-13-4-2-3-12(14)17-13/h2-7H,1H3,(H,16,17)
InChIKeyCPCQJOWWHGTWEG-UHFFFAOYSA-N
MW243.70 g/mol
LogP3.66
Rot. Bonds2

About 3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile

3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile (PubChem CID 55213185) has the molecular formula C13H10ClN3 and a molecular weight of 243.70 g/mol. Its IUPAC name is 3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile
PubChem CID55213185
Molecular FormulaC13H10ClN3
Molecular Weight243.70 g/mol
Exact Mass243.06
IUPAC Name3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1cccc(Cl)n1
InChIInChI=1S/C13H10ClN3/c1-9-5-6-10(8-15)7-11(9)16-13-4-2-3-12(14)17-13/h2-7H,1H3,(H,16,17)
InChIKeyCPCQJOWWHGTWEG-UHFFFAOYSA-N
XLogP3.66
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.70
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(6-chloropyridazin-3-yl)amino]-4-methylbenzonitrile
CID 62105253
3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile
CID 115474055
6-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]pyridin-2-amine
CID 66477569
4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile
CID 102750947
6-chloro-N-(4,5-dichloro-2-methylphenyl)pyridin-2-amine;ethane
CID 144720384
3-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80908717
2-chloro-6-[2-methyl-5-(trifluoromethyl)anilino]pyridine-4-carbonitrile
CID 83077729
6-chloro-N-(4-fluoro-2-methylphenyl)pyridin-2-amine
CID 63588779
3-[(4-amino-5-methyl-2-pyridinyl)amino]-4-methylbenzonitrile
CID 83266542
3-chloro-4-[(6-fluoro-2-pyridinyl)amino]benzonitrile
CID 107809583
4-[(6-bromo-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 107809610
6-chloro-N-(3-chloro-4-methylphenyl)pyridin-2-amine
CID 63585961

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile?
The IUPAC name of 3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile (CID 55213185) is 3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile?
The canonical SMILES for 3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1Nc1cccc(Cl)n1.
What is the InChIKey of 3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile?
The InChIKey is CPCQJOWWHGTWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3/c1-9-5-6-10(8-15)7-11(9)16-13-4-2-3-12(14)17-13/h2-7H,1H3,(H,16,17).
What are the key properties of 3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile?
3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile has a molecular weight of 243.70 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile is sourced from PubChem (CID 55213185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).