7-bromo-4-methoxy-2H-isoquinolin-1-one

C10H8BrNO2 — CID 178177569

IUPAC7-bromo-4-methoxy-2H-isoquinolin-1-one
SMILESCOc1c[nH]c(=O)c2cc(Br)ccc12
InChIInChI=1S/C10H8BrNO2/c1-14-9-5-12-10(13)8-4-6(11)2-3-7(8)9/h2-5H,1H3,(H,12,13)
InChIKeyBVYYSAAKKGMKHW-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.30
Rot. Bonds1

About 7-bromo-4-methoxy-2H-isoquinolin-1-one

7-bromo-4-methoxy-2H-isoquinolin-1-one (PubChem CID 178177569) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 7-bromo-4-methoxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-bromo-4-methoxy-2H-isoquinolin-1-one
PubChem CID178177569
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name7-bromo-4-methoxy-2H-isoquinolin-1-one
SMILESCOc1c[nH]c(=O)c2cc(Br)ccc12
InChIInChI=1S/C10H8BrNO2/c1-14-9-5-12-10(13)8-4-6(11)2-3-7(8)9/h2-5H,1H3,(H,12,13)
InChIKeyBVYYSAAKKGMKHW-UHFFFAOYSA-N
XLogP2.30
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-fluoro-4-methoxy-2H-isoquinolin-1-one
CID 86683190
7-chloro-4-methoxy-2H-isoquinolin-1-one;1,7-dichloro-4-methoxyisoquinoline
CID 162066700
6,7-dimethoxy-4-methyl-2H-isoquinolin-1-one
CID 167049433
6-bromo-1-oxo-2H-isoquinoline-4-sulfonyl chloride
CID 57439900
5-bromo-6-methoxy-2H-isoquinolin-1-one
CID 82572165
7-fluoro-5-methoxy-2H-isoquinolin-1-one
CID 71742702
(5-bromo-1H-indol-3-yl)-(4-bromo-2-methoxyphenyl)methanone
CID 115368763
7-bromo-4-(4-cyclopropyl-2-methoxyphenyl)-2H-phthalazin-1-one
CID 166151245
1,4-dimethoxybenzo[7]annulen-7-one
CID 11042148
3-bromo-4-(5-bromo-1H-indol-3-yl)-7-methoxy-1H-indole
CID 163052484
6-bromo-4-methoxy-1-methylnaphthalen-2-ol
CID 139719287
2,7-dibromo-11,12-dimethoxyphenanthro[9,10-b]quinoxaline
CID 101448354

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-methoxy-2H-isoquinolin-1-one?
The IUPAC name of 7-bromo-4-methoxy-2H-isoquinolin-1-one (CID 178177569) is 7-bromo-4-methoxy-2H-isoquinolin-1-one.
What is the SMILES notation for 7-bromo-4-methoxy-2H-isoquinolin-1-one?
The canonical SMILES for 7-bromo-4-methoxy-2H-isoquinolin-1-one is COc1c[nH]c(=O)c2cc(Br)ccc12.
What is the InChIKey of 7-bromo-4-methoxy-2H-isoquinolin-1-one?
The InChIKey is BVYYSAAKKGMKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-14-9-5-12-10(13)8-4-6(11)2-3-7(8)9/h2-5H,1H3,(H,12,13).
What are the key properties of 7-bromo-4-methoxy-2H-isoquinolin-1-one?
7-bromo-4-methoxy-2H-isoquinolin-1-one has a molecular weight of 254.08 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-methoxy-2H-isoquinolin-1-one is sourced from PubChem (CID 178177569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).