1-chloro-2H-isoquinolin-1-ol

C9H8ClNO — CID 22028871

IUPAC1-chloro-2H-isoquinolin-1-ol
SMILESOC1(Cl)NC=Cc2ccccc21
InChIInChI=1S/C9H8ClNO/c10-9(12)8-4-2-1-3-7(8)5-6-11-9/h1-6,11-12H
InChIKeyQPTBTBJSRJZMMG-UHFFFAOYSA-N
MW181.62 g/mol
LogP1.60
Rot. Bonds

About 1-chloro-2H-isoquinolin-1-ol

1-chloro-2H-isoquinolin-1-ol (PubChem CID 22028871) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 1-chloro-2H-isoquinolin-1-ol.

Molecular Properties

Compound Name1-chloro-2H-isoquinolin-1-ol
PubChem CID22028871
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name1-chloro-2H-isoquinolin-1-ol
SMILESOC1(Cl)NC=Cc2ccccc21
InChIInChI=1S/C9H8ClNO/c10-9(12)8-4-2-1-3-7(8)5-6-11-9/h1-6,11-12H
InChIKeyQPTBTBJSRJZMMG-UHFFFAOYSA-N
XLogP1.60
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)phenyl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol
CID 134854080
2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylic acid
CID 134096624
2-ethynyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol
CID 10561550
2-(2-bromophenyl)-2-chloro-1H-pyrimidin-4-amine
CID 136628448
[2-(hydroxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol
CID 18626557
1,1'-spirobi[2H-naphthalene]
CID 158698330
2-(4-amino-2-chloro-1H-pyrimidin-2-yl)benzoic acid;hydrochloride
CID 136628441
1-methoxyinden-1-ol
CID 22755553
2-[2-(4-chlorophenyl)phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol
CID 130260461
1-[(1-hydroxy-2H-naphthalen-1-yl)sulfanyl]-2H-naphthalen-1-ol
CID 70302802
1-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2H-naphthalen-1-ol
CID 126615554
1-phenylisochromen-1-ol
CID 134891978

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2H-isoquinolin-1-ol?
The IUPAC name of 1-chloro-2H-isoquinolin-1-ol (CID 22028871) is 1-chloro-2H-isoquinolin-1-ol.
What is the SMILES notation for 1-chloro-2H-isoquinolin-1-ol?
The canonical SMILES for 1-chloro-2H-isoquinolin-1-ol is OC1(Cl)NC=Cc2ccccc21.
What is the InChIKey of 1-chloro-2H-isoquinolin-1-ol?
The InChIKey is QPTBTBJSRJZMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c10-9(12)8-4-2-1-3-7(8)5-6-11-9/h1-6,11-12H.
What are the key properties of 1-chloro-2H-isoquinolin-1-ol?
1-chloro-2H-isoquinolin-1-ol has a molecular weight of 181.62 g/mol, XLogP of 1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2H-isoquinolin-1-ol is sourced from PubChem (CID 22028871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).