3-[[(7-chloroquinolin-4-yl)diazenyl]methyl]benzonitrile

C17H11ClN4 — CID 91136675

IUPAC3-[[(7-chloroquinolin-4-yl)diazenyl]methyl]benzonitrile
SMILESN#Cc1cccc(C/N=N/c2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C17H11ClN4/c18-14-4-5-15-16(6-7-20-17(15)9-14)22-21-11-13-3-1-2-12(8-13)10-19/h1-9H,11H2/b22-21+
InChIKeyYLTMAZGYMNMKAX-QURGRASLSA-N
MW306.76 g/mol
LogP5.04
Rot. Bonds3

About 3-[[(7-chloroquinolin-4-yl)diazenyl]methyl]benzonitrile

3-[[(7-chloroquinolin-4-yl)diazenyl]methyl]benzonitrile (PubChem CID 91136675) has the molecular formula C17H11ClN4 and a molecular weight of 306.76 g/mol. Its IUPAC name is 3-[[(7-chloroquinolin-4-yl)diazenyl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(7-chloroquinolin-4-yl)diazenyl]methyl]benzonitrile
PubChem CID91136675
Molecular FormulaC17H11ClN4
Molecular Weight306.76 g/mol
Exact Mass306.07
IUPAC Name3-[[(7-chloroquinolin-4-yl)diazenyl]methyl]benzonitrile
SMILESN#Cc1cccc(C/N=N/c2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C17H11ClN4/c18-14-4-5-15-16(6-7-20-17(15)9-14)22-21-11-13-3-1-2-12(8-13)10-19/h1-9H,11H2/b22-21+
InChIKeyYLTMAZGYMNMKAX-QURGRASLSA-N
XLogP5.04
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.76
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(7-chloroquinolin-4-yl)diazenyl]methyl]benzonitrile?
The IUPAC name of 3-[[(7-chloroquinolin-4-yl)diazenyl]methyl]benzonitrile (CID 91136675) is 3-[[(7-chloroquinolin-4-yl)diazenyl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(7-chloroquinolin-4-yl)diazenyl]methyl]benzonitrile?
The canonical SMILES for 3-[[(7-chloroquinolin-4-yl)diazenyl]methyl]benzonitrile is N#Cc1cccc(C/N=N/c2ccnc3cc(Cl)ccc23)c1.
What is the InChIKey of 3-[[(7-chloroquinolin-4-yl)diazenyl]methyl]benzonitrile?
The InChIKey is YLTMAZGYMNMKAX-QURGRASLSA-N. The full InChI is InChI=1S/C17H11ClN4/c18-14-4-5-15-16(6-7-20-17(15)9-14)22-21-11-13-3-1-2-12(8-13)10-19/h1-9H,11H2/b22-21+.
What are the key properties of 3-[[(7-chloroquinolin-4-yl)diazenyl]methyl]benzonitrile?
3-[[(7-chloroquinolin-4-yl)diazenyl]methyl]benzonitrile has a molecular weight of 306.76 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7-chloroquinolin-4-yl)diazenyl]methyl]benzonitrile is sourced from PubChem (CID 91136675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).