isoquinoline-3-carboxylic acid;hydrate

C10H9NO3 — CID 2736704

IUPACisoquinoline-3-carboxylic acid;hydrate
SMILESO.O=C(O)c1cc2ccccc2cn1
InChIInChI=1S/C10H7NO2.H2O/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-6H,(H,12,13);1H2
InChIKeyIXFLTVWYYQIVRB-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.11
Rot. Bonds1

About isoquinoline-3-carboxylic acid;hydrate

isoquinoline-3-carboxylic acid;hydrate (PubChem CID 2736704) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is isoquinoline-3-carboxylic acid;hydrate.

Molecular Properties

Compound Nameisoquinoline-3-carboxylic acid;hydrate
PubChem CID2736704
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Nameisoquinoline-3-carboxylic acid;hydrate
SMILESO.O=C(O)c1cc2ccccc2cn1
InChIInChI=1S/C10H7NO2.H2O/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-6H,(H,12,13);1H2
InChIKeyIXFLTVWYYQIVRB-UHFFFAOYSA-N
XLogP1.11
TPSA81.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of isoquinoline-3-carboxylic acid;hydrate?
The IUPAC name of isoquinoline-3-carboxylic acid;hydrate (CID 2736704) is isoquinoline-3-carboxylic acid;hydrate.
What is the SMILES notation for isoquinoline-3-carboxylic acid;hydrate?
The canonical SMILES for isoquinoline-3-carboxylic acid;hydrate is O.O=C(O)c1cc2ccccc2cn1.
What is the InChIKey of isoquinoline-3-carboxylic acid;hydrate?
The InChIKey is IXFLTVWYYQIVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2.H2O/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-6H,(H,12,13);1H2.
What are the key properties of isoquinoline-3-carboxylic acid;hydrate?
isoquinoline-3-carboxylic acid;hydrate has a molecular weight of 191.19 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline-3-carboxylic acid;hydrate is sourced from PubChem (CID 2736704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).