3-(5-chloro-8-hydroxyquinolin-7-yl)prop-2-enenitrile

C12H7ClN2O — CID 169484431

IUPAC3-(5-chloro-8-hydroxyquinolin-7-yl)prop-2-enenitrile
SMILESN#CC=Cc1cc(Cl)c2cccnc2c1O
InChIInChI=1S/C12H7ClN2O/c13-10-7-8(3-1-5-14)12(16)11-9(10)4-2-6-15-11/h1-4,6-7,16H
InChIKeyNQUXUBHKFMJZCP-UHFFFAOYSA-N
MW230.65 g/mol
LogP3.13
Rot. Bonds1

About 3-(5-chloro-8-hydroxyquinolin-7-yl)prop-2-enenitrile

3-(5-chloro-8-hydroxyquinolin-7-yl)prop-2-enenitrile (PubChem CID 169484431) has the molecular formula C12H7ClN2O and a molecular weight of 230.65 g/mol. Its IUPAC name is 3-(5-chloro-8-hydroxyquinolin-7-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-chloro-8-hydroxyquinolin-7-yl)prop-2-enenitrile
PubChem CID169484431
Molecular FormulaC12H7ClN2O
Molecular Weight230.65 g/mol
Exact Mass230.02
IUPAC Name3-(5-chloro-8-hydroxyquinolin-7-yl)prop-2-enenitrile
SMILESN#CC=Cc1cc(Cl)c2cccnc2c1O
InChIInChI=1S/C12H7ClN2O/c13-10-7-8(3-1-5-14)12(16)11-9(10)4-2-6-15-11/h1-4,6-7,16H
InChIKeyNQUXUBHKFMJZCP-UHFFFAOYSA-N
XLogP3.13
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-8-hydroxyquinolin-7-yl)prop-2-enenitrile?
The IUPAC name of 3-(5-chloro-8-hydroxyquinolin-7-yl)prop-2-enenitrile (CID 169484431) is 3-(5-chloro-8-hydroxyquinolin-7-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(5-chloro-8-hydroxyquinolin-7-yl)prop-2-enenitrile?
The canonical SMILES for 3-(5-chloro-8-hydroxyquinolin-7-yl)prop-2-enenitrile is N#CC=Cc1cc(Cl)c2cccnc2c1O.
What is the InChIKey of 3-(5-chloro-8-hydroxyquinolin-7-yl)prop-2-enenitrile?
The InChIKey is NQUXUBHKFMJZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O/c13-10-7-8(3-1-5-14)12(16)11-9(10)4-2-6-15-11/h1-4,6-7,16H.
What are the key properties of 3-(5-chloro-8-hydroxyquinolin-7-yl)prop-2-enenitrile?
3-(5-chloro-8-hydroxyquinolin-7-yl)prop-2-enenitrile has a molecular weight of 230.65 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-8-hydroxyquinolin-7-yl)prop-2-enenitrile is sourced from PubChem (CID 169484431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).