(3S,4R)-3-bromo-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-ol

C10H12BrNO3 — CID 67947751

IUPAC(3S,4R)-3-bromo-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-ol
SMILESCC1(C)Oc2cc[n+]([O-])cc2[C@@H](O)[C@@H]1Br
InChIInChI=1S/C10H12BrNO3/c1-10(2)9(11)8(13)6-5-12(14)4-3-7(6)15-10/h3-5,8-9,13H,1-2H3/t8-,9+/m1/s1
InChIKeyMXPNQHOAYPIDIQ-BDAKNGLRSA-N
MW274.11 g/mol
LogP1.29
Rot. Bonds

About (3S,4R)-3-bromo-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-ol

(3S,4R)-3-bromo-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-ol (PubChem CID 67947751) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is (3S,4R)-3-bromo-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-bromo-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-ol
PubChem CID67947751
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name(3S,4R)-3-bromo-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-ol
SMILESCC1(C)Oc2cc[n+]([O-])cc2[C@@H](O)[C@@H]1Br
InChIInChI=1S/C10H12BrNO3/c1-10(2)9(11)8(13)6-5-12(14)4-3-7(6)15-10/h3-5,8-9,13H,1-2H3/t8-,9+/m1/s1
InChIKeyMXPNQHOAYPIDIQ-BDAKNGLRSA-N
XLogP1.29
TPSA56.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-bromo-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-ol?
The IUPAC name of (3S,4R)-3-bromo-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-ol (CID 67947751) is (3S,4R)-3-bromo-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-ol.
What is the SMILES notation for (3S,4R)-3-bromo-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-ol?
The canonical SMILES for (3S,4R)-3-bromo-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-ol is CC1(C)Oc2cc[n+]([O-])cc2[C@@H](O)[C@@H]1Br.
What is the InChIKey of (3S,4R)-3-bromo-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-ol?
The InChIKey is MXPNQHOAYPIDIQ-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-10(2)9(11)8(13)6-5-12(14)4-3-7(6)15-10/h3-5,8-9,13H,1-2H3/t8-,9+/m1/s1.
What are the key properties of (3S,4R)-3-bromo-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-ol?
(3S,4R)-3-bromo-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-ol has a molecular weight of 274.11 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-bromo-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-ol is sourced from PubChem (CID 67947751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).