2-bromo-3,4,5-trimethoxybenzaldehyde;1,1-dimethoxyethane

C14H21BrO6 — CID 88526505

IUPAC2-bromo-3,4,5-trimethoxybenzaldehyde;1,1-dimethoxyethane
SMILESCOC(C)OC.COc1cc(C=O)c(Br)c(OC)c1OC
InChIInChI=1S/C10H11BrO4.C4H10O2/c1-13-7-4-6(5-12)8(11)10(15-3)9(7)14-2;1-4(5-2)6-3/h4-5H,1-3H3;4H,1-3H3
InChIKeyKRLBPDZFVXAERR-UHFFFAOYSA-N
MW365.22 g/mol
LogP2.91
Rot. Bonds6

About 2-bromo-3,4,5-trimethoxybenzaldehyde;1,1-dimethoxyethane

2-bromo-3,4,5-trimethoxybenzaldehyde;1,1-dimethoxyethane (PubChem CID 88526505) has the molecular formula C14H21BrO6 and a molecular weight of 365.22 g/mol. Its IUPAC name is 2-bromo-3,4,5-trimethoxybenzaldehyde;1,1-dimethoxyethane.

Molecular Properties

Compound Name2-bromo-3,4,5-trimethoxybenzaldehyde;1,1-dimethoxyethane
PubChem CID88526505
Molecular FormulaC14H21BrO6
Molecular Weight365.22 g/mol
Exact Mass364.05
IUPAC Name2-bromo-3,4,5-trimethoxybenzaldehyde;1,1-dimethoxyethane
SMILESCOC(C)OC.COc1cc(C=O)c(Br)c(OC)c1OC
InChIInChI=1S/C10H11BrO4.C4H10O2/c1-13-7-4-6(5-12)8(11)10(15-3)9(7)14-2;1-4(5-2)6-3/h4-5H,1-3H3;4H,1-3H3
InChIKeyKRLBPDZFVXAERR-UHFFFAOYSA-N
XLogP2.91
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate
CID 22633147
2,3-dibromo-4-ethoxy-5-methoxybenzaldehyde
CID 19578166
(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 121010104
2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxybenzaldehyde
CID 141140359
2,3-dibromo-4-hydroxy-5-methoxybenzaldehyde
CID 520452
3-fluoro-2,4,5-trimethoxybenzaldehyde
CID 117275489
5-(1-aminoethyl)-2,3-dimethoxybenzaldehyde
CID 117298695
2,3-dibromo-5,6-dimethoxybenzaldehyde
CID 7172125
5-bromo-2-methoxypyridine-3-carbaldehyde;1,1-dimethoxyethane
CID 87890582
3,4,5-trimethoxy-2-nitrobenzaldehyde
CID 18697918
2-[(2-bromo-3,4,5-trimethoxyphenyl)methylideneamino]guanidine
CID 91364850
3,5-dibromo-2,4-dimethoxybenzaldehyde
CID 42626303

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4,5-trimethoxybenzaldehyde;1,1-dimethoxyethane?
The IUPAC name of 2-bromo-3,4,5-trimethoxybenzaldehyde;1,1-dimethoxyethane (CID 88526505) is 2-bromo-3,4,5-trimethoxybenzaldehyde;1,1-dimethoxyethane.
What is the SMILES notation for 2-bromo-3,4,5-trimethoxybenzaldehyde;1,1-dimethoxyethane?
The canonical SMILES for 2-bromo-3,4,5-trimethoxybenzaldehyde;1,1-dimethoxyethane is COC(C)OC.COc1cc(C=O)c(Br)c(OC)c1OC.
What is the InChIKey of 2-bromo-3,4,5-trimethoxybenzaldehyde;1,1-dimethoxyethane?
The InChIKey is KRLBPDZFVXAERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO4.C4H10O2/c1-13-7-4-6(5-12)8(11)10(15-3)9(7)14-2;1-4(5-2)6-3/h4-5H,1-3H3;4H,1-3H3.
What are the key properties of 2-bromo-3,4,5-trimethoxybenzaldehyde;1,1-dimethoxyethane?
2-bromo-3,4,5-trimethoxybenzaldehyde;1,1-dimethoxyethane has a molecular weight of 365.22 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4,5-trimethoxybenzaldehyde;1,1-dimethoxyethane is sourced from PubChem (CID 88526505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).