N-(3-chloro-2-methylphenyl)-3-pyridin-2-ylbut-3-en-2-imine

C16H15ClN2 — CID 155000228

IUPACN-(3-chloro-2-methylphenyl)-3-pyridin-2-ylbut-3-en-2-imine
SMILESC=C(/C(C)=N/c1cccc(Cl)c1C)c1ccccn1
InChIInChI=1S/C16H15ClN2/c1-11(15-8-4-5-10-18-15)13(3)19-16-9-6-7-14(17)12(16)2/h4-10H,1H2,2-3H3/b19-13+
InChIKeyUCJKNFXRSBUFAH-CPNJWEJPSA-N
MW270.76 g/mol
LogP4.85
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-3-pyridin-2-ylbut-3-en-2-imine

N-(3-chloro-2-methylphenyl)-3-pyridin-2-ylbut-3-en-2-imine (PubChem CID 155000228) has the molecular formula C16H15ClN2 and a molecular weight of 270.76 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-pyridin-2-ylbut-3-en-2-imine.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-pyridin-2-ylbut-3-en-2-imine
PubChem CID155000228
Molecular FormulaC16H15ClN2
Molecular Weight270.76 g/mol
Exact Mass270.09
IUPAC NameN-(3-chloro-2-methylphenyl)-3-pyridin-2-ylbut-3-en-2-imine
SMILESC=C(/C(C)=N/c1cccc(Cl)c1C)c1ccccn1
InChIInChI=1S/C16H15ClN2/c1-11(15-8-4-5-10-18-15)13(3)19-16-9-6-7-14(17)12(16)2/h4-10H,1H2,2-3H3/b19-13+
InChIKeyUCJKNFXRSBUFAH-CPNJWEJPSA-N
XLogP4.85
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-pyridin-2-ylbut-3-en-2-imine?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-pyridin-2-ylbut-3-en-2-imine (CID 155000228) is N-(3-chloro-2-methylphenyl)-3-pyridin-2-ylbut-3-en-2-imine.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-pyridin-2-ylbut-3-en-2-imine?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-pyridin-2-ylbut-3-en-2-imine is C=C(/C(C)=N/c1cccc(Cl)c1C)c1ccccn1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-pyridin-2-ylbut-3-en-2-imine?
The InChIKey is UCJKNFXRSBUFAH-CPNJWEJPSA-N. The full InChI is InChI=1S/C16H15ClN2/c1-11(15-8-4-5-10-18-15)13(3)19-16-9-6-7-14(17)12(16)2/h4-10H,1H2,2-3H3/b19-13+.
What are the key properties of N-(3-chloro-2-methylphenyl)-3-pyridin-2-ylbut-3-en-2-imine?
N-(3-chloro-2-methylphenyl)-3-pyridin-2-ylbut-3-en-2-imine has a molecular weight of 270.76 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-pyridin-2-ylbut-3-en-2-imine is sourced from PubChem (CID 155000228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).