2-(4-bromophenyl)-7-methoxy-4H-isoquinoline-1,3-dione

C16H12BrNO3 — CID 2301703

IUPAC2-(4-bromophenyl)-7-methoxy-4H-isoquinoline-1,3-dione
SMILESCOc1ccc2c(c1)C(=O)N(c1ccc(Br)cc1)C(=O)C2
InChIInChI=1S/C16H12BrNO3/c1-21-13-7-2-10-8-15(19)18(16(20)14(10)9-13)12-5-3-11(17)4-6-12/h2-7,9H,8H2,1H3
InChIKeyCZIYRMCGPCVPCM-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.19
Rot. Bonds2

About 2-(4-bromophenyl)-7-methoxy-4H-isoquinoline-1,3-dione

2-(4-bromophenyl)-7-methoxy-4H-isoquinoline-1,3-dione (PubChem CID 2301703) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7-methoxy-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-bromophenyl)-7-methoxy-4H-isoquinoline-1,3-dione
PubChem CID2301703
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name2-(4-bromophenyl)-7-methoxy-4H-isoquinoline-1,3-dione
SMILESCOc1ccc2c(c1)C(=O)N(c1ccc(Br)cc1)C(=O)C2
InChIInChI=1S/C16H12BrNO3/c1-21-13-7-2-10-8-15(19)18(16(20)14(10)9-13)12-5-3-11(17)4-6-12/h2-7,9H,8H2,1H3
InChIKeyCZIYRMCGPCVPCM-UHFFFAOYSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-2-phenyl-4H-isoquinoline-1,3-dione
CID 736902
2-[(3-hydroxy-2-pyridinyl)amino]-7-methoxy-4H-isoquinoline-1,3-dione
CID 19595184
(3S)-3-(4-bromoanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 51860132
2-[4-(dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione
CID 25270868
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
2-(3-bromo-1-benzothiophen-5-yl)-6-methoxy-3H-isoindol-1-one
CID 59543233
2-bromo-6-methoxyanthracene-9,10-dione
CID 138963377
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
1-(3-methoxyphenyl)-3-methylidenepyrrolidine-2,5-dione
CID 14449114
5-bromo-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 59272320
2-(iodomethyl)-6-methoxy-3H-isoindol-1-one
CID 70233754
2-(hydroxymethyl)-6-methoxy-3H-isoindol-1-one
CID 70313346

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-7-methoxy-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(4-bromophenyl)-7-methoxy-4H-isoquinoline-1,3-dione (CID 2301703) is 2-(4-bromophenyl)-7-methoxy-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-bromophenyl)-7-methoxy-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-bromophenyl)-7-methoxy-4H-isoquinoline-1,3-dione is COc1ccc2c(c1)C(=O)N(c1ccc(Br)cc1)C(=O)C2.
What is the InChIKey of 2-(4-bromophenyl)-7-methoxy-4H-isoquinoline-1,3-dione?
The InChIKey is CZIYRMCGPCVPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c1-21-13-7-2-10-8-15(19)18(16(20)14(10)9-13)12-5-3-11(17)4-6-12/h2-7,9H,8H2,1H3.
What are the key properties of 2-(4-bromophenyl)-7-methoxy-4H-isoquinoline-1,3-dione?
2-(4-bromophenyl)-7-methoxy-4H-isoquinoline-1,3-dione has a molecular weight of 346.18 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7-methoxy-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 2301703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).