2-(6-bromo-1-oxoisoquinolin-2-yl)acetamide;2-(6-bromo-1-oxoisoquinolin-2-yl)acetonitrile

C22H16Br2N4O3 — CID 160650106

IUPAC2-(6-bromo-1-oxoisoquinolin-2-yl)acetamide;2-(6-bromo-1-oxoisoquinolin-2-yl)acetonitrile
SMILESN#CCn1ccc2cc(Br)ccc2c1=O.NC(=O)Cn1ccc2cc(Br)ccc2c1=O
InChIInChI=1S/C11H9BrN2O2.C11H7BrN2O/c12-8-1-2-9-7(5-8)3-4-14(11(9)16)6-10(13)15;12-9-1-2-10-8(7-9)3-5-14(6-4-13)11(10)15/h1-5H,6H2,(H2,13,15);1-3,5,7H,6H2
InChIKeyRKHOMDAVDWSCDO-UHFFFAOYSA-N
MW544.20 g/mol
LogP3.54
Rot. Bonds3

About 2-(6-bromo-1-oxoisoquinolin-2-yl)acetamide;2-(6-bromo-1-oxoisoquinolin-2-yl)acetonitrile

2-(6-bromo-1-oxoisoquinolin-2-yl)acetamide;2-(6-bromo-1-oxoisoquinolin-2-yl)acetonitrile (PubChem CID 160650106) has the molecular formula C22H16Br2N4O3 and a molecular weight of 544.20 g/mol. Its IUPAC name is 2-(6-bromo-1-oxoisoquinolin-2-yl)acetamide;2-(6-bromo-1-oxoisoquinolin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-bromo-1-oxoisoquinolin-2-yl)acetamide;2-(6-bromo-1-oxoisoquinolin-2-yl)acetonitrile
PubChem CID160650106
Molecular FormulaC22H16Br2N4O3
Molecular Weight544.20 g/mol
Exact Mass541.96
IUPAC Name2-(6-bromo-1-oxoisoquinolin-2-yl)acetamide;2-(6-bromo-1-oxoisoquinolin-2-yl)acetonitrile
SMILESN#CCn1ccc2cc(Br)ccc2c1=O.NC(=O)Cn1ccc2cc(Br)ccc2c1=O
InChIInChI=1S/C11H9BrN2O2.C11H7BrN2O/c12-8-1-2-9-7(5-8)3-4-14(11(9)16)6-10(13)15;12-9-1-2-10-8(7-9)3-5-14(6-4-13)11(10)15/h1-5H,6H2,(H2,13,15);1-3,5,7H,6H2
InChIKeyRKHOMDAVDWSCDO-UHFFFAOYSA-N
XLogP3.54
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.20
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile
CID 82152027
2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile
CID 82143749
2-benzyl-6-bromoisoquinolin-1-one
CID 18963984
2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide
CID 82151328
2-(6-bromo-1-oxoisoquinolin-2-yl)ethyl dimethyl phosphite
CID 138464372
7-bromo-2-(2-hydroxyethyl)isoquinolin-1-one
CID 59238202
2-(4-oxothieno[3,2-c]pyridin-5-yl)acetamide
CID 115886517
2-(7-bromo-1-oxophthalazin-2-yl)acetonitrile
CID 97179740
3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile
CID 82143580
2-[7-bromo-3-[2-(dimethylamino)ethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 139805083
6-bromo-2-propan-2-ylisoquinolin-1-one
CID 23158301
2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)acetonitrile
CID 130744039

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxoisoquinolin-2-yl)acetamide;2-(6-bromo-1-oxoisoquinolin-2-yl)acetonitrile?
The IUPAC name of 2-(6-bromo-1-oxoisoquinolin-2-yl)acetamide;2-(6-bromo-1-oxoisoquinolin-2-yl)acetonitrile (CID 160650106) is 2-(6-bromo-1-oxoisoquinolin-2-yl)acetamide;2-(6-bromo-1-oxoisoquinolin-2-yl)acetonitrile.
What is the SMILES notation for 2-(6-bromo-1-oxoisoquinolin-2-yl)acetamide;2-(6-bromo-1-oxoisoquinolin-2-yl)acetonitrile?
The canonical SMILES for 2-(6-bromo-1-oxoisoquinolin-2-yl)acetamide;2-(6-bromo-1-oxoisoquinolin-2-yl)acetonitrile is N#CCn1ccc2cc(Br)ccc2c1=O.NC(=O)Cn1ccc2cc(Br)ccc2c1=O.
What is the InChIKey of 2-(6-bromo-1-oxoisoquinolin-2-yl)acetamide;2-(6-bromo-1-oxoisoquinolin-2-yl)acetonitrile?
The InChIKey is RKHOMDAVDWSCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2.C11H7BrN2O/c12-8-1-2-9-7(5-8)3-4-14(11(9)16)6-10(13)15;12-9-1-2-10-8(7-9)3-5-14(6-4-13)11(10)15/h1-5H,6H2,(H2,13,15);1-3,5,7H,6H2.
What are the key properties of 2-(6-bromo-1-oxoisoquinolin-2-yl)acetamide;2-(6-bromo-1-oxoisoquinolin-2-yl)acetonitrile?
2-(6-bromo-1-oxoisoquinolin-2-yl)acetamide;2-(6-bromo-1-oxoisoquinolin-2-yl)acetonitrile has a molecular weight of 544.20 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-oxoisoquinolin-2-yl)acetamide;2-(6-bromo-1-oxoisoquinolin-2-yl)acetonitrile is sourced from PubChem (CID 160650106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).