2-(4-chloro-3-methylphenoxy)quinolin-1-ium-4-carbonitrile

C17H12ClN2O+ — CID 4129139

IUPAC2-(4-chloro-3-methylphenoxy)quinolin-1-ium-4-carbonitrile
SMILESCc1cc(Oc2cc(C#N)c3ccccc3[nH+]2)ccc1Cl
InChIInChI=1S/C17H11ClN2O/c1-11-8-13(6-7-15(11)18)21-17-9-12(10-19)14-4-2-3-5-16(14)20-17/h2-9H,1H3/p+1
InChIKeyDKPARQHVEOAAQC-UHFFFAOYSA-O
MW295.75 g/mol
LogP4.28
Rot. Bonds2

About 2-(4-chloro-3-methylphenoxy)quinolin-1-ium-4-carbonitrile

2-(4-chloro-3-methylphenoxy)quinolin-1-ium-4-carbonitrile (PubChem CID 4129139) has the molecular formula C17H12ClN2O+ and a molecular weight of 295.75 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)quinolin-1-ium-4-carbonitrile.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)quinolin-1-ium-4-carbonitrile
PubChem CID4129139
Molecular FormulaC17H12ClN2O+
Molecular Weight295.75 g/mol
Exact Mass295.06
IUPAC Name2-(4-chloro-3-methylphenoxy)quinolin-1-ium-4-carbonitrile
SMILESCc1cc(Oc2cc(C#N)c3ccccc3[nH+]2)ccc1Cl
InChIInChI=1S/C17H11ClN2O/c1-11-8-13(6-7-15(11)18)21-17-9-12(10-19)14-4-2-3-5-16(14)20-17/h2-9H,1H3/p+1
InChIKeyDKPARQHVEOAAQC-UHFFFAOYSA-O
XLogP4.28
TPSA47.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)quinolin-1-ium-4-carbonitrile?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)quinolin-1-ium-4-carbonitrile (CID 4129139) is 2-(4-chloro-3-methylphenoxy)quinolin-1-ium-4-carbonitrile.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)quinolin-1-ium-4-carbonitrile?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)quinolin-1-ium-4-carbonitrile is Cc1cc(Oc2cc(C#N)c3ccccc3[nH+]2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)quinolin-1-ium-4-carbonitrile?
The InChIKey is DKPARQHVEOAAQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H11ClN2O/c1-11-8-13(6-7-15(11)18)21-17-9-12(10-19)14-4-2-3-5-16(14)20-17/h2-9H,1H3/p+1.
What are the key properties of 2-(4-chloro-3-methylphenoxy)quinolin-1-ium-4-carbonitrile?
2-(4-chloro-3-methylphenoxy)quinolin-1-ium-4-carbonitrile has a molecular weight of 295.75 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)quinolin-1-ium-4-carbonitrile is sourced from PubChem (CID 4129139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).