3-bromo-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-ol

C17H18BrNO2 — CID 23371783

IUPAC3-bromo-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-ol
SMILESCc1cc(-c2ccc3c(c2)C(O)C(Br)C(C)(C)O3)ccn1
InChIInChI=1S/C17H18BrNO2/c1-10-8-12(6-7-19-10)11-4-5-14-13(9-11)15(20)16(18)17(2,3)21-14/h4-9,15-16,20H,1-3H3
InChIKeyCMXZDNJHLOXWAC-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.02
Rot. Bonds1

About 3-bromo-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-ol

3-bromo-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-ol (PubChem CID 23371783) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-bromo-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name3-bromo-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-ol
PubChem CID23371783
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name3-bromo-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-ol
SMILESCc1cc(-c2ccc3c(c2)C(O)C(Br)C(C)(C)O3)ccn1
InChIInChI=1S/C17H18BrNO2/c1-10-8-12(6-7-19-10)11-4-5-14-13(9-11)15(20)16(18)17(2,3)21-14/h4-9,15-16,20H,1-3H3
InChIKeyCMXZDNJHLOXWAC-UHFFFAOYSA-N
XLogP4.02
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-ol?
The IUPAC name of 3-bromo-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-ol (CID 23371783) is 3-bromo-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-ol.
What is the SMILES notation for 3-bromo-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-ol?
The canonical SMILES for 3-bromo-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-ol is Cc1cc(-c2ccc3c(c2)C(O)C(Br)C(C)(C)O3)ccn1.
What is the InChIKey of 3-bromo-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-ol?
The InChIKey is CMXZDNJHLOXWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-10-8-12(6-7-19-10)11-4-5-14-13(9-11)15(20)16(18)17(2,3)21-14/h4-9,15-16,20H,1-3H3.
What are the key properties of 3-bromo-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-ol?
3-bromo-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-ol has a molecular weight of 348.24 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-ol is sourced from PubChem (CID 23371783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).