7-chloro-3,4-dihydro-2H-isoquinolin-1-one

C9H8ClNO — CID 18672397

IUPAC7-chloro-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(Cl)cc21
InChIInChI=1S/C9H8ClNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)
InChIKeyNMZRTRAYSHQMPR-UHFFFAOYSA-N
MW181.62 g/mol
LogP1.63
Rot. Bonds

About 7-chloro-3,4-dihydro-2H-isoquinolin-1-one

7-chloro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 18672397) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 7-chloro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID18672397
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name7-chloro-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(Cl)cc21
InChIInChI=1S/C9H8ClNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)
InChIKeyNMZRTRAYSHQMPR-UHFFFAOYSA-N
XLogP1.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-chloro-3,4-dihydro-2H-isoquinolin-1-one (CID 18672397) is 7-chloro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-chloro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-chloro-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is NMZRTRAYSHQMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12).
What are the key properties of 7-chloro-3,4-dihydro-2H-isoquinolin-1-one?
7-chloro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 181.62 g/mol, XLogP of 1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 18672397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).