8-bromo-3-chloro-8aH-isoquinolin-1-one

C9H5BrClNO — CID 178189043

IUPAC8-bromo-3-chloro-8aH-isoquinolin-1-one
SMILESO=C1N=C(Cl)C=C2C=CC=C(Br)C12
InChIInChI=1S/C9H5BrClNO/c10-6-3-1-2-5-4-7(11)12-9(13)8(5)6/h1-4,8H
InChIKeyYSWLRXKFGKFDHF-UHFFFAOYSA-N
MW258.50 g/mol
LogP2.56
Rot. Bonds

About 8-bromo-3-chloro-8aH-isoquinolin-1-one

8-bromo-3-chloro-8aH-isoquinolin-1-one (PubChem CID 178189043) has the molecular formula C9H5BrClNO and a molecular weight of 258.50 g/mol. Its IUPAC name is 8-bromo-3-chloro-8aH-isoquinolin-1-one.

Molecular Properties

Compound Name8-bromo-3-chloro-8aH-isoquinolin-1-one
PubChem CID178189043
Molecular FormulaC9H5BrClNO
Molecular Weight258.50 g/mol
Exact Mass256.92
IUPAC Name8-bromo-3-chloro-8aH-isoquinolin-1-one
SMILESO=C1N=C(Cl)C=C2C=CC=C(Br)C12
InChIInChI=1S/C9H5BrClNO/c10-6-3-1-2-5-4-7(11)12-9(13)8(5)6/h1-4,8H
InChIKeyYSWLRXKFGKFDHF-UHFFFAOYSA-N
XLogP2.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.50
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-8aH-isoquinolin-1-one
CID 78205767
6-bromo-8aH-isoquinolin-1-one
CID 71303910
6-chloro-8aH-isoquinolin-1-one
CID 71303936
7-bromo-8aH-isoquinolin-1-one
CID 71304010
8-bromo-8aH-isoquinolin-1-one
CID 71304076
7-bromo-4-chloro-8aH-isoquinolin-1-one
CID 71651029
7-chloro-8aH-isoquinolin-1-one
CID 72210073
6-bromo-3-methyl-8aH-isoquinolin-1-one
CID 76563379
4-bromo-8aH-isoquinolin-1-one
CID 77620785
4-bromo-3-methyl-8aH-isoquinolin-1-one
CID 129969498

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-chloro-8aH-isoquinolin-1-one?
The IUPAC name of 8-bromo-3-chloro-8aH-isoquinolin-1-one (CID 178189043) is 8-bromo-3-chloro-8aH-isoquinolin-1-one.
What is the SMILES notation for 8-bromo-3-chloro-8aH-isoquinolin-1-one?
The canonical SMILES for 8-bromo-3-chloro-8aH-isoquinolin-1-one is O=C1N=C(Cl)C=C2C=CC=C(Br)C12.
What is the InChIKey of 8-bromo-3-chloro-8aH-isoquinolin-1-one?
The InChIKey is YSWLRXKFGKFDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO/c10-6-3-1-2-5-4-7(11)12-9(13)8(5)6/h1-4,8H.
What are the key properties of 8-bromo-3-chloro-8aH-isoquinolin-1-one?
8-bromo-3-chloro-8aH-isoquinolin-1-one has a molecular weight of 258.50 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-chloro-8aH-isoquinolin-1-one is sourced from PubChem (CID 178189043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).