isoquinolin-6-yl hydrogen carbonate

C10H7NO3 — CID 57194727

IUPACisoquinolin-6-yl hydrogen carbonate
SMILESO=C(O)Oc1ccc2cnccc2c1
InChIInChI=1S/C10H7NO3/c12-10(13)14-9-2-1-8-6-11-4-3-7(8)5-9/h1-6H,(H,12,13)
InChIKeyZYIWKPHUXVWBJD-UHFFFAOYSA-N
MW189.17 g/mol
LogP2.29
Rot. Bonds1

About isoquinolin-6-yl hydrogen carbonate

isoquinolin-6-yl hydrogen carbonate (PubChem CID 57194727) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is isoquinolin-6-yl hydrogen carbonate.

Molecular Properties

Compound Nameisoquinolin-6-yl hydrogen carbonate
PubChem CID57194727
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Nameisoquinolin-6-yl hydrogen carbonate
SMILESO=C(O)Oc1ccc2cnccc2c1
InChIInChI=1S/C10H7NO3/c12-10(13)14-9-2-1-8-6-11-4-3-7(8)5-9/h1-6H,(H,12,13)
InChIKeyZYIWKPHUXVWBJD-UHFFFAOYSA-N
XLogP2.29
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Isoquinolin-5-ol
CID 30386
6,7-Dimethoxy-1-methylisoquinoline
CID 20725
8-Hydroxyisoquinoline
CID 135441711
6,7-Dimethoxyisoquinoline
CID 177578
3-{[(1E)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]methyl}pyridine
CID 6539771
(3-Pyridylmethylene)tetrahydronaphthalene 13b
CID 6539772
4-{[(1E)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]methyl}pyridine
CID 6539798
(4-Pyridylmethylene)tetrahydronaphthalene 14b
CID 6539799
3-(5-Methoxy-1H-inden-2-yl)pyridine
CID 6540048
3-(6-Methoxy-3,4-dihydronaphthalen-2-yl)pyridine
CID 6540049
3-(7-Methoxy-3,4-dihydronaphthalen-2-yl)pyridine
CID 6540057
7-Isoquinolinol
CID 459767

Frequently Asked Questions

What is the IUPAC name of isoquinolin-6-yl hydrogen carbonate?
The IUPAC name of isoquinolin-6-yl hydrogen carbonate (CID 57194727) is isoquinolin-6-yl hydrogen carbonate.
What is the SMILES notation for isoquinolin-6-yl hydrogen carbonate?
The canonical SMILES for isoquinolin-6-yl hydrogen carbonate is O=C(O)Oc1ccc2cnccc2c1.
What is the InChIKey of isoquinolin-6-yl hydrogen carbonate?
The InChIKey is ZYIWKPHUXVWBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3/c12-10(13)14-9-2-1-8-6-11-4-3-7(8)5-9/h1-6H,(H,12,13).
What are the key properties of isoquinolin-6-yl hydrogen carbonate?
isoquinolin-6-yl hydrogen carbonate has a molecular weight of 189.17 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-6-yl hydrogen carbonate is sourced from PubChem (CID 57194727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).