2-bromo-3,5,6-trimethoxy-4-methylbenzaldehyde

C11H13BrO4 — CID 11403516

IUPAC2-bromo-3,5,6-trimethoxy-4-methylbenzaldehyde
SMILESCOc1c(C)c(OC)c(OC)c(C=O)c1Br
InChIInChI=1S/C11H13BrO4/c1-6-9(14-2)8(12)7(5-13)11(16-4)10(6)15-3/h5H,1-4H3
InChIKeyVAROOAKQUJJIGP-UHFFFAOYSA-N
MW289.12 g/mol
LogP2.60
Rot. Bonds4

About 2-bromo-3,5,6-trimethoxy-4-methylbenzaldehyde

2-bromo-3,5,6-trimethoxy-4-methylbenzaldehyde (PubChem CID 11403516) has the molecular formula C11H13BrO4 and a molecular weight of 289.12 g/mol. Its IUPAC name is 2-bromo-3,5,6-trimethoxy-4-methylbenzaldehyde.

Molecular Properties

Compound Name2-bromo-3,5,6-trimethoxy-4-methylbenzaldehyde
PubChem CID11403516
Molecular FormulaC11H13BrO4
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Name2-bromo-3,5,6-trimethoxy-4-methylbenzaldehyde
SMILESCOc1c(C)c(OC)c(OC)c(C=O)c1Br
InChIInChI=1S/C11H13BrO4/c1-6-9(14-2)8(12)7(5-13)11(16-4)10(6)15-3/h5H,1-4H3
InChIKeyVAROOAKQUJJIGP-UHFFFAOYSA-N
XLogP2.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 52.60
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-bromo-3,6-dimethoxy-4,5-dimethylbenzaldehyde
CID 11097704
2,3,6-trimethoxy-4,5-dimethylbenzaldehyde
CID 10775498
4-amino-3,5-dimethoxy-2,6-dimethylbenzaldehyde
CID 88634868
2-hydroxy-3,6-dimethoxy-4,5-dimethylbenzaldehyde
CID 10798490
2,3-dibromo-5,6-dimethoxybenzaldehyde
CID 7172125
2,5-dibromo-3,6-dimethylterephthalaldehyde
CID 10936093
2-bromo-3,4,6-trifluoro-5-methoxybenzaldehyde
CID 174784326
4,6-dibromo-2,5-dimethylbenzene-1,3-dicarbaldehyde
CID 10969238
6-bromo-2-methoxy-3-methyl-4-propan-2-yloxybenzaldehyde
CID 11266173
5-bromo-2-methoxy-6-methyl-3-propan-2-ylbenzaldehyde
CID 84712956
6-bromo-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde
CID 117466700
2,3-dibromo-5-ethoxy-6-methoxybenzaldehyde
CID 17311099

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,5,6-trimethoxy-4-methylbenzaldehyde?
The IUPAC name of 2-bromo-3,5,6-trimethoxy-4-methylbenzaldehyde (CID 11403516) is 2-bromo-3,5,6-trimethoxy-4-methylbenzaldehyde.
What is the SMILES notation for 2-bromo-3,5,6-trimethoxy-4-methylbenzaldehyde?
The canonical SMILES for 2-bromo-3,5,6-trimethoxy-4-methylbenzaldehyde is COc1c(C)c(OC)c(OC)c(C=O)c1Br.
What is the InChIKey of 2-bromo-3,5,6-trimethoxy-4-methylbenzaldehyde?
The InChIKey is VAROOAKQUJJIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-6-9(14-2)8(12)7(5-13)11(16-4)10(6)15-3/h5H,1-4H3.
What are the key properties of 2-bromo-3,5,6-trimethoxy-4-methylbenzaldehyde?
2-bromo-3,5,6-trimethoxy-4-methylbenzaldehyde has a molecular weight of 289.12 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,5,6-trimethoxy-4-methylbenzaldehyde is sourced from PubChem (CID 11403516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).