2-chloro-4-[5-(methylideneamino)-3-pyridinyl]benzonitrile

C13H8ClN3 — CID 163978646

IUPAC2-chloro-4-[5-(methylideneamino)-3-pyridinyl]benzonitrile
SMILESC=Nc1cncc(-c2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C13H8ClN3/c1-16-12-4-11(7-17-8-12)9-2-3-10(6-15)13(14)5-9/h2-5,7-8H,1H2
InChIKeySWKPCVLSSLGLNU-UHFFFAOYSA-N
MW241.68 g/mol
LogP3.61
Rot. Bonds2

About 2-chloro-4-[5-(methylideneamino)-3-pyridinyl]benzonitrile

2-chloro-4-[5-(methylideneamino)-3-pyridinyl]benzonitrile (PubChem CID 163978646) has the molecular formula C13H8ClN3 and a molecular weight of 241.68 g/mol. Its IUPAC name is 2-chloro-4-[5-(methylideneamino)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[5-(methylideneamino)-3-pyridinyl]benzonitrile
PubChem CID163978646
Molecular FormulaC13H8ClN3
Molecular Weight241.68 g/mol
Exact Mass241.04
IUPAC Name2-chloro-4-[5-(methylideneamino)-3-pyridinyl]benzonitrile
SMILESC=Nc1cncc(-c2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C13H8ClN3/c1-16-12-4-11(7-17-8-12)9-2-3-10(6-15)13(14)5-9/h2-5,7-8H,1H2
InChIKeySWKPCVLSSLGLNU-UHFFFAOYSA-N
XLogP3.61
TPSA49.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

alpha-(4-Chlorophenyl)-2-pyridineacetonitrile
CID 99025
3-(2-(3-Chlorophenyl)ethyl)-2-pyridinecarbonitrile
CID 4123225
2-Chloro-5-phenylnicotinonitrile
CID 2764043
2-Chloro-5-phenylpyridine
CID 2762868
2-(4-Chlorophenyl)-2-(5-(trifluoromethyl)pyridin-2-yl)acetonitrile (20)
CID 56604850
3-(2-(Pyridin-2-yl)ethynyl)-5-chlorobenzonitrile
CID 54585282
Pyridine, 2-(2-(chlorophenyl)vinyl)-, trans-
CID 5463445
2-(4-Chlorophenyl)-2-(5-chloropyridin-2-yl) acetonitrile (14)
CID 14842828
2-(4-Chlorophenyl)-2-(5-methylpyridin-2-yl) acetonitrile (19)
CID 56604842
2-(3-Chloropyridin-2-yl)-2-(2,4-dichlorophenyl) acetonitrile (35)
CID 56604874
2-(4-Chlorophenyl)-2-(3-chloropyridin-2-yl) acetonitrile (15)
CID 56604893
3-(2-(5-Methylpyridin-2-yl)ethynyl)-5-chlorobenzonitrile
CID 54585281

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-(methylideneamino)-3-pyridinyl]benzonitrile?
The IUPAC name of 2-chloro-4-[5-(methylideneamino)-3-pyridinyl]benzonitrile (CID 163978646) is 2-chloro-4-[5-(methylideneamino)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[5-(methylideneamino)-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-chloro-4-[5-(methylideneamino)-3-pyridinyl]benzonitrile is C=Nc1cncc(-c2ccc(C#N)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-[5-(methylideneamino)-3-pyridinyl]benzonitrile?
The InChIKey is SWKPCVLSSLGLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3/c1-16-12-4-11(7-17-8-12)9-2-3-10(6-15)13(14)5-9/h2-5,7-8H,1H2.
What are the key properties of 2-chloro-4-[5-(methylideneamino)-3-pyridinyl]benzonitrile?
2-chloro-4-[5-(methylideneamino)-3-pyridinyl]benzonitrile has a molecular weight of 241.68 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-(methylideneamino)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 163978646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).