4-bromo-2-methoxybenzene-1,3-dicarbaldehyde

C9H7BrO3 — CID 171003528

IUPAC4-bromo-2-methoxybenzene-1,3-dicarbaldehyde
SMILESCOc1c(C=O)ccc(Br)c1C=O
InChIInChI=1S/C9H7BrO3/c1-13-9-6(4-11)2-3-8(10)7(9)5-12/h2-5H,1H3
InChIKeyUWXJHKGPRWNHPK-UHFFFAOYSA-N
MW243.06 g/mol
LogP2.08
Rot. Bonds3

About 4-bromo-2-methoxybenzene-1,3-dicarbaldehyde

4-bromo-2-methoxybenzene-1,3-dicarbaldehyde (PubChem CID 171003528) has the molecular formula C9H7BrO3 and a molecular weight of 243.06 g/mol. Its IUPAC name is 4-bromo-2-methoxybenzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name4-bromo-2-methoxybenzene-1,3-dicarbaldehyde
PubChem CID171003528
Molecular FormulaC9H7BrO3
Molecular Weight243.06 g/mol
Exact Mass241.96
IUPAC Name4-bromo-2-methoxybenzene-1,3-dicarbaldehyde
SMILESCOc1c(C=O)ccc(Br)c1C=O
InChIInChI=1S/C9H7BrO3/c1-13-9-6(4-11)2-3-8(10)7(9)5-12/h2-5H,1H3
InChIKeyUWXJHKGPRWNHPK-UHFFFAOYSA-N
XLogP2.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxybenzene-1,3-dicarbaldehyde?
The IUPAC name of 4-bromo-2-methoxybenzene-1,3-dicarbaldehyde (CID 171003528) is 4-bromo-2-methoxybenzene-1,3-dicarbaldehyde.
What is the SMILES notation for 4-bromo-2-methoxybenzene-1,3-dicarbaldehyde?
The canonical SMILES for 4-bromo-2-methoxybenzene-1,3-dicarbaldehyde is COc1c(C=O)ccc(Br)c1C=O.
What is the InChIKey of 4-bromo-2-methoxybenzene-1,3-dicarbaldehyde?
The InChIKey is UWXJHKGPRWNHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3/c1-13-9-6(4-11)2-3-8(10)7(9)5-12/h2-5H,1H3.
What are the key properties of 4-bromo-2-methoxybenzene-1,3-dicarbaldehyde?
4-bromo-2-methoxybenzene-1,3-dicarbaldehyde has a molecular weight of 243.06 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxybenzene-1,3-dicarbaldehyde is sourced from PubChem (CID 171003528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).