1-(2,7-dichloroquinolin-3-yl)but-3-en-1-ol

C13H11Cl2NO — CID 71499708

IUPAC1-(2,7-dichloroquinolin-3-yl)but-3-en-1-ol
SMILESC=CCC(O)c1cc2ccc(Cl)cc2nc1Cl
InChIInChI=1S/C13H11Cl2NO/c1-2-3-12(17)10-6-8-4-5-9(14)7-11(8)16-13(10)15/h2,4-7,12,17H,1,3H2
InChIKeyGMSWSAXBCMHGFP-UHFFFAOYSA-N
MW268.14 g/mol
LogP4.15
Rot. Bonds3

About 1-(2,7-dichloroquinolin-3-yl)but-3-en-1-ol

1-(2,7-dichloroquinolin-3-yl)but-3-en-1-ol (PubChem CID 71499708) has the molecular formula C13H11Cl2NO and a molecular weight of 268.14 g/mol. Its IUPAC name is 1-(2,7-dichloroquinolin-3-yl)but-3-en-1-ol.

Molecular Properties

Compound Name1-(2,7-dichloroquinolin-3-yl)but-3-en-1-ol
PubChem CID71499708
Molecular FormulaC13H11Cl2NO
Molecular Weight268.14 g/mol
Exact Mass267.02
IUPAC Name1-(2,7-dichloroquinolin-3-yl)but-3-en-1-ol
SMILESC=CCC(O)c1cc2ccc(Cl)cc2nc1Cl
InChIInChI=1S/C13H11Cl2NO/c1-2-3-12(17)10-6-8-4-5-9(14)7-11(8)16-13(10)15/h2,4-7,12,17H,1,3H2
InChIKeyGMSWSAXBCMHGFP-UHFFFAOYSA-N
XLogP4.15
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,7-dichloroquinolin-3-yl)but-3-en-1-ol?
The IUPAC name of 1-(2,7-dichloroquinolin-3-yl)but-3-en-1-ol (CID 71499708) is 1-(2,7-dichloroquinolin-3-yl)but-3-en-1-ol.
What is the SMILES notation for 1-(2,7-dichloroquinolin-3-yl)but-3-en-1-ol?
The canonical SMILES for 1-(2,7-dichloroquinolin-3-yl)but-3-en-1-ol is C=CCC(O)c1cc2ccc(Cl)cc2nc1Cl.
What is the InChIKey of 1-(2,7-dichloroquinolin-3-yl)but-3-en-1-ol?
The InChIKey is GMSWSAXBCMHGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO/c1-2-3-12(17)10-6-8-4-5-9(14)7-11(8)16-13(10)15/h2,4-7,12,17H,1,3H2.
What are the key properties of 1-(2,7-dichloroquinolin-3-yl)but-3-en-1-ol?
1-(2,7-dichloroquinolin-3-yl)but-3-en-1-ol has a molecular weight of 268.14 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-dichloroquinolin-3-yl)but-3-en-1-ol is sourced from PubChem (CID 71499708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).