3,4,4a,5-tetrahydro-2H-isoquinolin-1-one;hydrate

C9H13NO2 — CID 156773047

IUPAC3,4,4a,5-tetrahydro-2H-isoquinolin-1-one;hydrate
SMILESO.O=C1NCCC2CC=CC=C12
InChIInChI=1S/C9H11NO.H2O/c11-9-8-4-2-1-3-7(8)5-6-10-9;/h1-2,4,7H,3,5-6H2,(H,10,11);1H2
InChIKeyNFHBCKZFBOYDRY-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.18
Rot. Bonds

About 3,4,4a,5-tetrahydro-2H-isoquinolin-1-one;hydrate

3,4,4a,5-tetrahydro-2H-isoquinolin-1-one;hydrate (PubChem CID 156773047) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3,4,4a,5-tetrahydro-2H-isoquinolin-1-one;hydrate.

Molecular Properties

Compound Name3,4,4a,5-tetrahydro-2H-isoquinolin-1-one;hydrate
PubChem CID156773047
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3,4,4a,5-tetrahydro-2H-isoquinolin-1-one;hydrate
SMILESO.O=C1NCCC2CC=CC=C12
InChIInChI=1S/C9H11NO.H2O/c11-9-8-4-2-1-3-7(8)5-6-10-9;/h1-2,4,7H,3,5-6H2,(H,10,11);1H2
InChIKeyNFHBCKZFBOYDRY-UHFFFAOYSA-N
XLogP0.18
TPSA60.60 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5-tetrahydro-2H-isoquinolin-1-one;hydrate?
The IUPAC name of 3,4,4a,5-tetrahydro-2H-isoquinolin-1-one;hydrate (CID 156773047) is 3,4,4a,5-tetrahydro-2H-isoquinolin-1-one;hydrate.
What is the SMILES notation for 3,4,4a,5-tetrahydro-2H-isoquinolin-1-one;hydrate?
The canonical SMILES for 3,4,4a,5-tetrahydro-2H-isoquinolin-1-one;hydrate is O.O=C1NCCC2CC=CC=C12.
What is the InChIKey of 3,4,4a,5-tetrahydro-2H-isoquinolin-1-one;hydrate?
The InChIKey is NFHBCKZFBOYDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO.H2O/c11-9-8-4-2-1-3-7(8)5-6-10-9;/h1-2,4,7H,3,5-6H2,(H,10,11);1H2.
What are the key properties of 3,4,4a,5-tetrahydro-2H-isoquinolin-1-one;hydrate?
3,4,4a,5-tetrahydro-2H-isoquinolin-1-one;hydrate has a molecular weight of 167.21 g/mol, XLogP of 0.18, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5-tetrahydro-2H-isoquinolin-1-one;hydrate is sourced from PubChem (CID 156773047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).