4-(4-bromo-6-methyl-1-oxoisoquinolin-2-yl)-2-methoxybenzaldehyde

C18H14BrNO3 — CID 144586788

IUPAC4-(4-bromo-6-methyl-1-oxoisoquinolin-2-yl)-2-methoxybenzaldehyde
SMILESCOc1cc(-n2cc(Br)c3cc(C)ccc3c2=O)ccc1C=O
InChIInChI=1S/C18H14BrNO3/c1-11-3-6-14-15(7-11)16(19)9-20(18(14)22)13-5-4-12(10-21)17(8-13)23-2/h3-10H,1-2H3
InChIKeyXSYQGSDLORABSF-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.88
Rot. Bonds3

About 4-(4-bromo-6-methyl-1-oxoisoquinolin-2-yl)-2-methoxybenzaldehyde

4-(4-bromo-6-methyl-1-oxoisoquinolin-2-yl)-2-methoxybenzaldehyde (PubChem CID 144586788) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is 4-(4-bromo-6-methyl-1-oxoisoquinolin-2-yl)-2-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(4-bromo-6-methyl-1-oxoisoquinolin-2-yl)-2-methoxybenzaldehyde
PubChem CID144586788
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name4-(4-bromo-6-methyl-1-oxoisoquinolin-2-yl)-2-methoxybenzaldehyde
SMILESCOc1cc(-n2cc(Br)c3cc(C)ccc3c2=O)ccc1C=O
InChIInChI=1S/C18H14BrNO3/c1-11-3-6-14-15(7-11)16(19)9-20(18(14)22)13-5-4-12(10-21)17(8-13)23-2/h3-10H,1-2H3
InChIKeyXSYQGSDLORABSF-UHFFFAOYSA-N
XLogP3.88
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-[6-methoxy-1-oxo-4-[4-(trifluoromethyl)phenyl]isoquinolin-2-yl]benzaldehyde
CID 86683793
2-methoxy-4-piperidin-1-ylbenzaldehyde
CID 3156699
13,16-dimethoxy-5,24-dimethyl-9,20-dioxoheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-11,18-dicarbaldehyde
CID 20766146
3,5-dibromo-1-(4-methylphenyl)pyridin-2-one
CID 132581866
2-methoxy-4-(3-oxomorpholin-4-yl)benzaldehyde
CID 91756333
4-fluoro-2-methoxybenzaldehyde
CID 2774537
4-(18F)fluoro-2-methoxy(18F)benzaldehyde
CID 14816736
2-(3,4-dimethoxyphenyl)-6-methyl-3-oxopyridazine-4-carbaldehyde
CID 174927014
1-(4-bromo-3-methoxyphenyl)-6-oxopyridine-3-carboxylic acid
CID 82861278
4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one;6-hydroxy-2-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-one;(4-methylphenyl)boronic acid
CID 158269098
6-bromo-2-methyl-1-oxoisoquinoline-4-carbaldehyde
CID 178046629
2-(2,6-dimethoxyphenyl)-4-methylbenzaldehyde
CID 116810900

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-6-methyl-1-oxoisoquinolin-2-yl)-2-methoxybenzaldehyde?
The IUPAC name of 4-(4-bromo-6-methyl-1-oxoisoquinolin-2-yl)-2-methoxybenzaldehyde (CID 144586788) is 4-(4-bromo-6-methyl-1-oxoisoquinolin-2-yl)-2-methoxybenzaldehyde.
What is the SMILES notation for 4-(4-bromo-6-methyl-1-oxoisoquinolin-2-yl)-2-methoxybenzaldehyde?
The canonical SMILES for 4-(4-bromo-6-methyl-1-oxoisoquinolin-2-yl)-2-methoxybenzaldehyde is COc1cc(-n2cc(Br)c3cc(C)ccc3c2=O)ccc1C=O.
What is the InChIKey of 4-(4-bromo-6-methyl-1-oxoisoquinolin-2-yl)-2-methoxybenzaldehyde?
The InChIKey is XSYQGSDLORABSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-11-3-6-14-15(7-11)16(19)9-20(18(14)22)13-5-4-12(10-21)17(8-13)23-2/h3-10H,1-2H3.
What are the key properties of 4-(4-bromo-6-methyl-1-oxoisoquinolin-2-yl)-2-methoxybenzaldehyde?
4-(4-bromo-6-methyl-1-oxoisoquinolin-2-yl)-2-methoxybenzaldehyde has a molecular weight of 372.22 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-6-methyl-1-oxoisoquinolin-2-yl)-2-methoxybenzaldehyde is sourced from PubChem (CID 144586788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).