7-bromo-2-methyl-4H-isoquinoline-1,3-dione

C10H8BrNO2 — CID 20800102

IUPAC7-bromo-2-methyl-4H-isoquinoline-1,3-dione
SMILESCN1C(=O)Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C10H8BrNO2/c1-12-9(13)4-6-2-3-7(11)5-8(6)10(12)14/h2-3,5H,4H2,1H3
InChIKeyADRFBHOQTPBMKI-UHFFFAOYSA-N
MW254.08 g/mol
LogP1.60
Rot. Bonds

About 7-bromo-2-methyl-4H-isoquinoline-1,3-dione

7-bromo-2-methyl-4H-isoquinoline-1,3-dione (PubChem CID 20800102) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 7-bromo-2-methyl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-bromo-2-methyl-4H-isoquinoline-1,3-dione
PubChem CID20800102
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name7-bromo-2-methyl-4H-isoquinoline-1,3-dione
SMILESCN1C(=O)Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C10H8BrNO2/c1-12-9(13)4-6-2-3-7(11)5-8(6)10(12)14/h2-3,5H,4H2,1H3
InChIKeyADRFBHOQTPBMKI-UHFFFAOYSA-N
XLogP1.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-methyl-4H-isoquinoline-1,3-dione?
The IUPAC name of 7-bromo-2-methyl-4H-isoquinoline-1,3-dione (CID 20800102) is 7-bromo-2-methyl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 7-bromo-2-methyl-4H-isoquinoline-1,3-dione?
The canonical SMILES for 7-bromo-2-methyl-4H-isoquinoline-1,3-dione is CN1C(=O)Cc2ccc(Br)cc2C1=O.
What is the InChIKey of 7-bromo-2-methyl-4H-isoquinoline-1,3-dione?
The InChIKey is ADRFBHOQTPBMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-12-9(13)4-6-2-3-7(11)5-8(6)10(12)14/h2-3,5H,4H2,1H3.
What are the key properties of 7-bromo-2-methyl-4H-isoquinoline-1,3-dione?
7-bromo-2-methyl-4H-isoquinoline-1,3-dione has a molecular weight of 254.08 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-methyl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 20800102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).