4-[3-(chloromethyl)quinolin-2-yl]oxybenzonitrile

C17H11ClN2O — CID 28964839

IUPAC4-[3-(chloromethyl)quinolin-2-yl]oxybenzonitrile
SMILESN#Cc1ccc(Oc2nc3ccccc3cc2CCl)cc1
InChIInChI=1S/C17H11ClN2O/c18-10-14-9-13-3-1-2-4-16(13)20-17(14)21-15-7-5-12(11-19)6-8-15/h1-9H,10H2
InChIKeyCBQZOCHTGMXKAA-UHFFFAOYSA-N
MW294.74 g/mol
LogP4.64
Rot. Bonds3

About 4-[3-(chloromethyl)quinolin-2-yl]oxybenzonitrile

4-[3-(chloromethyl)quinolin-2-yl]oxybenzonitrile (PubChem CID 28964839) has the molecular formula C17H11ClN2O and a molecular weight of 294.74 g/mol. Its IUPAC name is 4-[3-(chloromethyl)quinolin-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[3-(chloromethyl)quinolin-2-yl]oxybenzonitrile
PubChem CID28964839
Molecular FormulaC17H11ClN2O
Molecular Weight294.74 g/mol
Exact Mass294.06
IUPAC Name4-[3-(chloromethyl)quinolin-2-yl]oxybenzonitrile
SMILESN#Cc1ccc(Oc2nc3ccccc3cc2CCl)cc1
InChIInChI=1S/C17H11ClN2O/c18-10-14-9-13-3-1-2-4-16(13)20-17(14)21-15-7-5-12(11-19)6-8-15/h1-9H,10H2
InChIKeyCBQZOCHTGMXKAA-UHFFFAOYSA-N
XLogP4.64
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-3-(chloromethyl)quinoline
CID 82718093
2-[2-(4-chlorophenoxy)quinolin-3-yl]ethanamine
CID 63804294
[4-[3-(hydroxymethyl)quinolin-2-yl]oxyphenyl]methanol
CID 61229145
[2-(4-fluorophenoxy)quinolin-3-yl]methanamine
CID 28966185
1-[2-(4-fluorophenoxy)quinolin-3-yl]-N-methylmethanamine
CID 43283154
(2-chloroquinolin-3-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 9487229
4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile
CID 114064507
[2-(4-methylsulfanylphenoxy)quinolin-3-yl]methanamine
CID 63648716
4-(quinolin-2-ylmethoxy)benzonitrile
CID 19844724
4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)oxy]benzonitrile
CID 162501099
[2-[3-(hydroxymethyl)quinolin-2-yl]oxyphenyl]methanol
CID 63653966
[2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid
CID 155775187

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)quinolin-2-yl]oxybenzonitrile?
The IUPAC name of 4-[3-(chloromethyl)quinolin-2-yl]oxybenzonitrile (CID 28964839) is 4-[3-(chloromethyl)quinolin-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[3-(chloromethyl)quinolin-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[3-(chloromethyl)quinolin-2-yl]oxybenzonitrile is N#Cc1ccc(Oc2nc3ccccc3cc2CCl)cc1.
What is the InChIKey of 4-[3-(chloromethyl)quinolin-2-yl]oxybenzonitrile?
The InChIKey is CBQZOCHTGMXKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O/c18-10-14-9-13-3-1-2-4-16(13)20-17(14)21-15-7-5-12(11-19)6-8-15/h1-9H,10H2.
What are the key properties of 4-[3-(chloromethyl)quinolin-2-yl]oxybenzonitrile?
4-[3-(chloromethyl)quinolin-2-yl]oxybenzonitrile has a molecular weight of 294.74 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)quinolin-2-yl]oxybenzonitrile is sourced from PubChem (CID 28964839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).