3-bromo-5-methylbenzaldehyde;ethane-1,2-diol

C10H13BrO3 — CID 175049873

IUPAC3-bromo-5-methylbenzaldehyde;ethane-1,2-diol
SMILESCc1cc(Br)cc(C=O)c1.OCCO
InChIInChI=1S/C8H7BrO.C2H6O2/c1-6-2-7(5-10)4-8(9)3-6;3-1-2-4/h2-5H,1H3;3-4H,1-2H2
InChIKeyXCTZGMIXNAOUNW-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.54
Rot. Bonds2

About 3-bromo-5-methylbenzaldehyde;ethane-1,2-diol

3-bromo-5-methylbenzaldehyde;ethane-1,2-diol (PubChem CID 175049873) has the molecular formula C10H13BrO3 and a molecular weight of 261.12 g/mol. Its IUPAC name is 3-bromo-5-methylbenzaldehyde;ethane-1,2-diol.

Molecular Properties

Compound Name3-bromo-5-methylbenzaldehyde;ethane-1,2-diol
PubChem CID175049873
Molecular FormulaC10H13BrO3
Molecular Weight261.12 g/mol
Exact Mass260.00
IUPAC Name3-bromo-5-methylbenzaldehyde;ethane-1,2-diol
SMILESCc1cc(Br)cc(C=O)c1.OCCO
InChIInChI=1S/C8H7BrO.C2H6O2/c1-6-2-7(5-10)4-8(9)3-6;3-1-2-4/h2-5H,1H3;3-4H,1-2H2
InChIKeyXCTZGMIXNAOUNW-UHFFFAOYSA-N
XLogP1.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromobenzaldehyde;ethane
CID 145297632
3-(2-hydroxyethoxy)-5-methylbenzaldehyde
CID 170132633
3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde
CID 58369566
2,6-dibromo-4-methylbenzaldehyde;1,3-dibromo-5-methylbenzene
CID 162025130
3-amino-5-bromobenzaldehyde
CID 53441955
3-(3-bromo-5-methylphenyl)-N-methylprop-2-en-1-amine
CID 169474790
3-formyl-5-methylbenzoic acid
CID 19788173
3-(aminomethyl)-5-bromobenzaldehyde
CID 174575341
1-bromo-3,5-dimethylbenzene;methane;1,3,5-trimethylbenzene
CID 159079937
1-bromo-3,5-dimethylbenzene;ethane
CID 144646164
3-methyl-5-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde
CID 102386306
3-bromo-5-methylbenzaldehyde;tert-butyl 2-[4-(3-formyl-5-methylphenyl)piperazin-1-yl]acetate;tert-butyl 2-piperazin-1-ylacetate
CID 162041380

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylbenzaldehyde;ethane-1,2-diol?
The IUPAC name of 3-bromo-5-methylbenzaldehyde;ethane-1,2-diol (CID 175049873) is 3-bromo-5-methylbenzaldehyde;ethane-1,2-diol.
What is the SMILES notation for 3-bromo-5-methylbenzaldehyde;ethane-1,2-diol?
The canonical SMILES for 3-bromo-5-methylbenzaldehyde;ethane-1,2-diol is Cc1cc(Br)cc(C=O)c1.OCCO.
What is the InChIKey of 3-bromo-5-methylbenzaldehyde;ethane-1,2-diol?
The InChIKey is XCTZGMIXNAOUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO.C2H6O2/c1-6-2-7(5-10)4-8(9)3-6;3-1-2-4/h2-5H,1H3;3-4H,1-2H2.
What are the key properties of 3-bromo-5-methylbenzaldehyde;ethane-1,2-diol?
3-bromo-5-methylbenzaldehyde;ethane-1,2-diol has a molecular weight of 261.12 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methylbenzaldehyde;ethane-1,2-diol is sourced from PubChem (CID 175049873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).