3-(5-bromo-3-pyridinyl)-1,1-dimethoxypropan-2-ol

C10H14BrNO3 — CID 104800369

IUPAC3-(5-bromo-3-pyridinyl)-1,1-dimethoxypropan-2-ol
SMILESCOC(OC)C(O)Cc1cncc(Br)c1
InChIInChI=1S/C10H14BrNO3/c1-14-10(15-2)9(13)4-7-3-8(11)6-12-5-7/h3,5-6,9-10,13H,4H2,1-2H3
InChIKeyGEIDEPPOFREVCU-UHFFFAOYSA-N
MW276.13 g/mol
LogP1.37
Rot. Bonds5

About 3-(5-bromo-3-pyridinyl)-1,1-dimethoxypropan-2-ol

3-(5-bromo-3-pyridinyl)-1,1-dimethoxypropan-2-ol (PubChem CID 104800369) has the molecular formula C10H14BrNO3 and a molecular weight of 276.13 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-1,1-dimethoxypropan-2-ol.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)-1,1-dimethoxypropan-2-ol
PubChem CID104800369
Molecular FormulaC10H14BrNO3
Molecular Weight276.13 g/mol
Exact Mass275.02
IUPAC Name3-(5-bromo-3-pyridinyl)-1,1-dimethoxypropan-2-ol
SMILESCOC(OC)C(O)Cc1cncc(Br)c1
InChIInChI=1S/C10H14BrNO3/c1-14-10(15-2)9(13)4-7-3-8(11)6-12-5-7/h3,5-6,9-10,13H,4H2,1-2H3
InChIKeyGEIDEPPOFREVCU-UHFFFAOYSA-N
XLogP1.37
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-3-pyridinyl)-N-ethyl-1,1-dimethoxypropan-2-amine
CID 104803184
1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol
CID 115833451
1-(5-bromo-3-pyridinyl)-3-methoxypentan-2-amine
CID 116715292
(2R)-3-(5-bromo-3-pyridinyl)-2-hydroxypropanoic acid
CID 124595657
3-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol
CID 104800052
2-(5-bromo-3-pyridinyl)-1-(4-methylphenyl)ethanol
CID 113454601
1-(5-bromo-3-pyridinyl)-3-(4-methylphenyl)propan-2-ol
CID 104799991
1-(5-bromo-3-pyridinyl)-3-ethoxy-3-methylbutan-2-ol
CID 116713811
4-amino-1-(5-bromo-3-pyridinyl)butan-2-ol
CID 104802664
2-[(5-bromo-3-pyridinyl)methyl]-3-methylbutan-1-ol
CID 104813158
2-(5-bromo-3-pyridinyl)-1-(2-methylcyclopropyl)ethanol
CID 104800252
2-(5-bromo-3-pyridinyl)-1-(4-methoxyoxan-4-yl)ethanol
CID 116754077

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)-1,1-dimethoxypropan-2-ol?
The IUPAC name of 3-(5-bromo-3-pyridinyl)-1,1-dimethoxypropan-2-ol (CID 104800369) is 3-(5-bromo-3-pyridinyl)-1,1-dimethoxypropan-2-ol.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)-1,1-dimethoxypropan-2-ol?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)-1,1-dimethoxypropan-2-ol is COC(OC)C(O)Cc1cncc(Br)c1.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)-1,1-dimethoxypropan-2-ol?
The InChIKey is GEIDEPPOFREVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO3/c1-14-10(15-2)9(13)4-7-3-8(11)6-12-5-7/h3,5-6,9-10,13H,4H2,1-2H3.
What are the key properties of 3-(5-bromo-3-pyridinyl)-1,1-dimethoxypropan-2-ol?
3-(5-bromo-3-pyridinyl)-1,1-dimethoxypropan-2-ol has a molecular weight of 276.13 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-pyridinyl)-1,1-dimethoxypropan-2-ol is sourced from PubChem (CID 104800369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).