1-(2-chloroquinolin-3-yl)but-3-en-1-ol

C13H12ClNO — CID 102324582

IUPAC1-(2-chloroquinolin-3-yl)but-3-en-1-ol
SMILESC=CCC(O)c1cc2ccccc2nc1Cl
InChIInChI=1S/C13H12ClNO/c1-2-5-12(16)10-8-9-6-3-4-7-11(9)15-13(10)14/h2-4,6-8,12,16H,1,5H2
InChIKeyNBCMMOWDSGAWDU-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.50
Rot. Bonds3

About 1-(2-chloroquinolin-3-yl)but-3-en-1-ol

1-(2-chloroquinolin-3-yl)but-3-en-1-ol (PubChem CID 102324582) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 1-(2-chloroquinolin-3-yl)but-3-en-1-ol.

Molecular Properties

Compound Name1-(2-chloroquinolin-3-yl)but-3-en-1-ol
PubChem CID102324582
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name1-(2-chloroquinolin-3-yl)but-3-en-1-ol
SMILESC=CCC(O)c1cc2ccccc2nc1Cl
InChIInChI=1S/C13H12ClNO/c1-2-5-12(16)10-8-9-6-3-4-7-11(9)15-13(10)14/h2-4,6-8,12,16H,1,5H2
InChIKeyNBCMMOWDSGAWDU-UHFFFAOYSA-N
XLogP3.50
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.50
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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Related Compounds

1-(2-chloroquinolin-3-yl)-3-sulfanylpropane-1,2-diol
CID 170820647
1-quinolin-3-ylbut-3-en-1-ol
CID 77273716
2-amino-2-(2-chloroquinolin-3-yl)ethanol
CID 116985247
2-(2-chloroquinolin-3-yl)-3-methylbutan-1-ol
CID 116985269
(1S)-1-(2-chloroquinolin-3-yl)ethanamine
CID 130699485
2-amino-2-(2-chloroquinolin-3-yl)acetic acid
CID 4112789
2-(2-chloroquinolin-3-yl)propanoic acid
CID 116985221
(1S)-1-(2-chloro-5-methyl-3-pyridinyl)but-3-en-1-ol
CID 130635000
(1S)-1-(2-chloroquinolin-3-yl)butan-1-amine
CID 131617747
3-azido-1-(2-chloroquinolin-3-yl)propane-1,2-diol
CID 170826792
2-chloroquinolin-3-ol
CID 14616631
2-(2-chloroquinolin-3-yl)-N,3-dimethylbutan-1-amine
CID 116985271

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroquinolin-3-yl)but-3-en-1-ol?
The IUPAC name of 1-(2-chloroquinolin-3-yl)but-3-en-1-ol (CID 102324582) is 1-(2-chloroquinolin-3-yl)but-3-en-1-ol.
What is the SMILES notation for 1-(2-chloroquinolin-3-yl)but-3-en-1-ol?
The canonical SMILES for 1-(2-chloroquinolin-3-yl)but-3-en-1-ol is C=CCC(O)c1cc2ccccc2nc1Cl.
What is the InChIKey of 1-(2-chloroquinolin-3-yl)but-3-en-1-ol?
The InChIKey is NBCMMOWDSGAWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c1-2-5-12(16)10-8-9-6-3-4-7-11(9)15-13(10)14/h2-4,6-8,12,16H,1,5H2.
What are the key properties of 1-(2-chloroquinolin-3-yl)but-3-en-1-ol?
1-(2-chloroquinolin-3-yl)but-3-en-1-ol has a molecular weight of 233.70 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroquinolin-3-yl)but-3-en-1-ol is sourced from PubChem (CID 102324582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).