7-bromo-3-chloro-2H-isoquinolin-1-one

C9H5BrClNO — CID 22931120

IUPAC7-bromo-3-chloro-2H-isoquinolin-1-one
SMILESO=c1[nH]c(Cl)cc2ccc(Br)cc12
InChIInChI=1S/C9H5BrClNO/c10-6-2-1-5-3-8(11)12-9(13)7(5)4-6/h1-4H,(H,12,13)
InChIKeyVLEPMSIHOVKMCS-UHFFFAOYSA-N
MW258.50 g/mol
LogP2.94
Rot. Bonds

About 7-bromo-3-chloro-2H-isoquinolin-1-one

7-bromo-3-chloro-2H-isoquinolin-1-one (PubChem CID 22931120) has the molecular formula C9H5BrClNO and a molecular weight of 258.50 g/mol. Its IUPAC name is 7-bromo-3-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-bromo-3-chloro-2H-isoquinolin-1-one
PubChem CID22931120
Molecular FormulaC9H5BrClNO
Molecular Weight258.50 g/mol
Exact Mass256.92
IUPAC Name7-bromo-3-chloro-2H-isoquinolin-1-one
SMILESO=c1[nH]c(Cl)cc2ccc(Br)cc12
InChIInChI=1S/C9H5BrClNO/c10-6-2-1-5-3-8(11)12-9(13)7(5)4-6/h1-4H,(H,12,13)
InChIKeyVLEPMSIHOVKMCS-UHFFFAOYSA-N
XLogP2.94
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-1,2-dihydroisoquinolin-1-one
CID 10466183
4-Bromo-1-hydroxyisoquinoline
CID 319772
6-Bromo-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 12023317
7-Bromoisoquinolin-1-ol
CID 11276133
3-(aminomethyl)-7-bromo-2H-isoquinolin-1-one
CID 84634843
3-Chloro-1,2-dihydroisoquinolin-1-one
CID 735146
6-Bromoisoquinolin-1(2H)-one
CID 15885182
7-Bromo-4-fluoro-1,2-dihydroisoquinolin-1-one
CID 23649834
5-Bromo-2-methylbenzamide
CID 20616770
Urea, (5-bromo-o-toluoyl)-
CID 11971070
5-bromo-N,2-dimethylbenzamide
CID 23156913
6-Bromo-2-methyl-1,2-dihydroisoquinolin-1-one
CID 23158178

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-chloro-2H-isoquinolin-1-one?
The IUPAC name of 7-bromo-3-chloro-2H-isoquinolin-1-one (CID 22931120) is 7-bromo-3-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-bromo-3-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 7-bromo-3-chloro-2H-isoquinolin-1-one is O=c1[nH]c(Cl)cc2ccc(Br)cc12.
What is the InChIKey of 7-bromo-3-chloro-2H-isoquinolin-1-one?
The InChIKey is VLEPMSIHOVKMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO/c10-6-2-1-5-3-8(11)12-9(13)7(5)4-6/h1-4H,(H,12,13).
What are the key properties of 7-bromo-3-chloro-2H-isoquinolin-1-one?
7-bromo-3-chloro-2H-isoquinolin-1-one has a molecular weight of 258.50 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 22931120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).