3-anilino-6-bromo-2H-isoquinolin-1-one

C15H11BrN2O — CID 16727376

IUPAC3-anilino-6-bromo-2H-isoquinolin-1-one
SMILESO=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12
InChIInChI=1S/C15H11BrN2O/c16-11-6-7-13-10(8-11)9-14(18-15(13)19)17-12-4-2-1-3-5-12/h1-9H,(H2,17,18,19)
InChIKeyXFUGVANZIRUHLB-UHFFFAOYSA-N
MW315.17 g/mol
LogP4.03
Rot. Bonds2

About 3-anilino-6-bromo-2H-isoquinolin-1-one

3-anilino-6-bromo-2H-isoquinolin-1-one (PubChem CID 16727376) has the molecular formula C15H11BrN2O and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-anilino-6-bromo-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-anilino-6-bromo-2H-isoquinolin-1-one
PubChem CID16727376
Molecular FormulaC15H11BrN2O
Molecular Weight315.17 g/mol
Exact Mass314.01
IUPAC Name3-anilino-6-bromo-2H-isoquinolin-1-one
SMILESO=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12
InChIInChI=1S/C15H11BrN2O/c16-11-6-7-13-10(8-11)9-14(18-15(13)19)17-12-4-2-1-3-5-12/h1-9H,(H2,17,18,19)
InChIKeyXFUGVANZIRUHLB-UHFFFAOYSA-N
XLogP4.03
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-6-bromo-2H-isoquinolin-1-one?
The IUPAC name of 3-anilino-6-bromo-2H-isoquinolin-1-one (CID 16727376) is 3-anilino-6-bromo-2H-isoquinolin-1-one.
What is the SMILES notation for 3-anilino-6-bromo-2H-isoquinolin-1-one?
The canonical SMILES for 3-anilino-6-bromo-2H-isoquinolin-1-one is O=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12.
What is the InChIKey of 3-anilino-6-bromo-2H-isoquinolin-1-one?
The InChIKey is XFUGVANZIRUHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O/c16-11-6-7-13-10(8-11)9-14(18-15(13)19)17-12-4-2-1-3-5-12/h1-9H,(H2,17,18,19).
What are the key properties of 3-anilino-6-bromo-2H-isoquinolin-1-one?
3-anilino-6-bromo-2H-isoquinolin-1-one has a molecular weight of 315.17 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-6-bromo-2H-isoquinolin-1-one is sourced from PubChem (CID 16727376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).