4-(2-chloroquinolin-6-yl)but-3-ynamide

C13H9ClN2O — CID 170473790

IUPAC4-(2-chloroquinolin-6-yl)but-3-ynamide
SMILESNC(=O)CC#Cc1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C13H9ClN2O/c14-12-7-5-10-8-9(2-1-3-13(15)17)4-6-11(10)16-12/h4-8H,3H2,(H2,15,17)
InChIKeyLRSOFDMGBPNFEU-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.12
Rot. Bonds1

About 4-(2-chloroquinolin-6-yl)but-3-ynamide

4-(2-chloroquinolin-6-yl)but-3-ynamide (PubChem CID 170473790) has the molecular formula C13H9ClN2O and a molecular weight of 244.68 g/mol. Its IUPAC name is 4-(2-chloroquinolin-6-yl)but-3-ynamide.

Molecular Properties

Compound Name4-(2-chloroquinolin-6-yl)but-3-ynamide
PubChem CID170473790
Molecular FormulaC13H9ClN2O
Molecular Weight244.68 g/mol
Exact Mass244.04
IUPAC Name4-(2-chloroquinolin-6-yl)but-3-ynamide
SMILESNC(=O)CC#Cc1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C13H9ClN2O/c14-12-7-5-10-8-9(2-1-3-13(15)17)4-6-11(10)16-12/h4-8H,3H2,(H2,15,17)
InChIKeyLRSOFDMGBPNFEU-UHFFFAOYSA-N
XLogP2.12
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroquinolin-6-yl)but-3-ynamide?
The IUPAC name of 4-(2-chloroquinolin-6-yl)but-3-ynamide (CID 170473790) is 4-(2-chloroquinolin-6-yl)but-3-ynamide.
What is the SMILES notation for 4-(2-chloroquinolin-6-yl)but-3-ynamide?
The canonical SMILES for 4-(2-chloroquinolin-6-yl)but-3-ynamide is NC(=O)CC#Cc1ccc2nc(Cl)ccc2c1.
What is the InChIKey of 4-(2-chloroquinolin-6-yl)but-3-ynamide?
The InChIKey is LRSOFDMGBPNFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O/c14-12-7-5-10-8-9(2-1-3-13(15)17)4-6-11(10)16-12/h4-8H,3H2,(H2,15,17).
What are the key properties of 4-(2-chloroquinolin-6-yl)but-3-ynamide?
4-(2-chloroquinolin-6-yl)but-3-ynamide has a molecular weight of 244.68 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroquinolin-6-yl)but-3-ynamide is sourced from PubChem (CID 170473790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).