5-bromo-2-methoxypyridine-3-carbaldehyde;1,1-dimethoxyethane

C11H16BrNO4 — CID 87890582

IUPAC5-bromo-2-methoxypyridine-3-carbaldehyde;1,1-dimethoxyethane
SMILESCOC(C)OC.COc1ncc(Br)cc1C=O
InChIInChI=1S/C7H6BrNO2.C4H10O2/c1-11-7-5(4-10)2-6(8)3-9-7;1-4(5-2)6-3/h2-4H,1H3;4H,1-3H3
InChIKeyLTBLBIKRJWWPPM-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.29
Rot. Bonds4

About 5-bromo-2-methoxypyridine-3-carbaldehyde;1,1-dimethoxyethane

5-bromo-2-methoxypyridine-3-carbaldehyde;1,1-dimethoxyethane (PubChem CID 87890582) has the molecular formula C11H16BrNO4 and a molecular weight of 306.16 g/mol. Its IUPAC name is 5-bromo-2-methoxypyridine-3-carbaldehyde;1,1-dimethoxyethane.

Molecular Properties

Compound Name5-bromo-2-methoxypyridine-3-carbaldehyde;1,1-dimethoxyethane
PubChem CID87890582
Molecular FormulaC11H16BrNO4
Molecular Weight306.16 g/mol
Exact Mass305.03
IUPAC Name5-bromo-2-methoxypyridine-3-carbaldehyde;1,1-dimethoxyethane
SMILESCOC(C)OC.COc1ncc(Br)cc1C=O
InChIInChI=1S/C7H6BrNO2.C4H10O2/c1-11-7-5(4-10)2-6(8)3-9-7;1-4(5-2)6-3/h2-4H,1H3;4H,1-3H3
InChIKeyLTBLBIKRJWWPPM-UHFFFAOYSA-N
XLogP2.29
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxypyridine-3-carbaldehyde;1,1-dimethoxyethane?
The IUPAC name of 5-bromo-2-methoxypyridine-3-carbaldehyde;1,1-dimethoxyethane (CID 87890582) is 5-bromo-2-methoxypyridine-3-carbaldehyde;1,1-dimethoxyethane.
What is the SMILES notation for 5-bromo-2-methoxypyridine-3-carbaldehyde;1,1-dimethoxyethane?
The canonical SMILES for 5-bromo-2-methoxypyridine-3-carbaldehyde;1,1-dimethoxyethane is COC(C)OC.COc1ncc(Br)cc1C=O.
What is the InChIKey of 5-bromo-2-methoxypyridine-3-carbaldehyde;1,1-dimethoxyethane?
The InChIKey is LTBLBIKRJWWPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2.C4H10O2/c1-11-7-5(4-10)2-6(8)3-9-7;1-4(5-2)6-3/h2-4H,1H3;4H,1-3H3.
What are the key properties of 5-bromo-2-methoxypyridine-3-carbaldehyde;1,1-dimethoxyethane?
5-bromo-2-methoxypyridine-3-carbaldehyde;1,1-dimethoxyethane has a molecular weight of 306.16 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxypyridine-3-carbaldehyde;1,1-dimethoxyethane is sourced from PubChem (CID 87890582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).