3-chloropropylbenzene;isoquinolin-6-ol

C18H18ClNO — CID 142895136

IUPAC3-chloropropylbenzene;isoquinolin-6-ol
SMILESClCCCc1ccccc1.Oc1ccc2cnccc2c1
InChIInChI=1S/C9H11Cl.C9H7NO/c10-8-4-7-9-5-2-1-3-6-9;11-9-2-1-8-6-10-4-3-7(8)5-9/h1-3,5-6H,4,7-8H2;1-6,11H
InChIKeyTZOBGYNRTOFVAM-UHFFFAOYSA-N
MW299.80 g/mol
LogP4.80
Rot. Bonds3

About 3-chloropropylbenzene;isoquinolin-6-ol

3-chloropropylbenzene;isoquinolin-6-ol (PubChem CID 142895136) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 3-chloropropylbenzene;isoquinolin-6-ol.

Molecular Properties

Compound Name3-chloropropylbenzene;isoquinolin-6-ol
PubChem CID142895136
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name3-chloropropylbenzene;isoquinolin-6-ol
SMILESClCCCc1ccccc1.Oc1ccc2cnccc2c1
InChIInChI=1S/C9H11Cl.C9H7NO/c10-8-4-7-9-5-2-1-3-6-9;11-9-2-1-8-6-10-4-3-7(8)5-9/h1-3,5-6H,4,7-8H2;1-6,11H
InChIKeyTZOBGYNRTOFVAM-UHFFFAOYSA-N
XLogP4.80
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloropropylbenzene;isoquinolin-6-ol?
The IUPAC name of 3-chloropropylbenzene;isoquinolin-6-ol (CID 142895136) is 3-chloropropylbenzene;isoquinolin-6-ol.
What is the SMILES notation for 3-chloropropylbenzene;isoquinolin-6-ol?
The canonical SMILES for 3-chloropropylbenzene;isoquinolin-6-ol is ClCCCc1ccccc1.Oc1ccc2cnccc2c1.
What is the InChIKey of 3-chloropropylbenzene;isoquinolin-6-ol?
The InChIKey is TZOBGYNRTOFVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl.C9H7NO/c10-8-4-7-9-5-2-1-3-6-9;11-9-2-1-8-6-10-4-3-7(8)5-9/h1-3,5-6H,4,7-8H2;1-6,11H.
What are the key properties of 3-chloropropylbenzene;isoquinolin-6-ol?
3-chloropropylbenzene;isoquinolin-6-ol has a molecular weight of 299.80 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropylbenzene;isoquinolin-6-ol is sourced from PubChem (CID 142895136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).