isoquinolin-1-ylmethanediol

C10H9NO2 — CID 57261748

IUPACisoquinolin-1-ylmethanediol
SMILESOC(O)c1nccc2ccccc12
InChIInChI=1S/C10H9NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6,10,12-13H
InChIKeyKNPHKVYHWIIFEB-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.22
Rot. Bonds1

About isoquinolin-1-ylmethanediol

isoquinolin-1-ylmethanediol (PubChem CID 57261748) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is isoquinolin-1-ylmethanediol.

Molecular Properties

Compound Nameisoquinolin-1-ylmethanediol
PubChem CID57261748
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Nameisoquinolin-1-ylmethanediol
SMILESOC(O)c1nccc2ccccc12
InChIInChI=1S/C10H9NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6,10,12-13H
InChIKeyKNPHKVYHWIIFEB-UHFFFAOYSA-N
XLogP1.22
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R,2R)-1,2-di(isoquinolin-1-yl)ethane-1,2-diol
CID 125479415
1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol
CID 171890434
1-isoquinolin-1-yl-3-phenylpropan-1-ol
CID 63950464
(3,5-dimethylphenyl)-isoquinolin-1-ylmethanol
CID 63948839
(1S)-2-(tert-butylamino)-1-isoquinolin-1-ylethanol
CID 155154320
isoquinolin-1-yl-(4-methoxyphenyl)methanol
CID 4211286
2-isoquinolin-1-yl-N,3-dimethylbutan-1-amine
CID 116995264
(2,3-difluoro-4-methylphenyl)-isoquinolin-1-ylmethanol
CID 107512883
2-isoquinolin-1-yl-3-phenylpropanoic acid
CID 104571632
(3R)-3-isoquinolin-1-yl-3-(methylamino)propan-1-ol
CID 97167713
1-isoquinolin-1-yl-2-(1,3-thiazol-5-yl)ethanol
CID 112642535
(2-ethylpyrazol-3-yl)-isoquinolin-1-ylmethanol
CID 63976354

Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-ylmethanediol?
The IUPAC name of isoquinolin-1-ylmethanediol (CID 57261748) is isoquinolin-1-ylmethanediol.
What is the SMILES notation for isoquinolin-1-ylmethanediol?
The canonical SMILES for isoquinolin-1-ylmethanediol is OC(O)c1nccc2ccccc12.
What is the InChIKey of isoquinolin-1-ylmethanediol?
The InChIKey is KNPHKVYHWIIFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6,10,12-13H.
What are the key properties of isoquinolin-1-ylmethanediol?
isoquinolin-1-ylmethanediol has a molecular weight of 175.19 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-ylmethanediol is sourced from PubChem (CID 57261748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).