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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-{4-[2,4-Bis-(1,1-dimethyl-propyl)-phenoxy]-butyl}-2,3-dimethyl-pyridinium
CID 16681765
AH 6696
CID 192830
2-[[2-(4-Methoxyphenyl)-4-methylphenoxy]methyl]pyridine
CID 145980993
rac-trans-2-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)pyridine N-oxide
CID 44315314
(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-pyridin-2-yloxy-4H-chromene-6-carbonitrile
CID 44335445
(2,2-Dimethylchromen-6-yl)-(3-pyridyl)methanol
CID 16729494
(3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-3,4-dihydrochromene-6-carbonitrile
CID 15038913
(3S,4S)-6-(5-Bromo-6-methyl-pyridin-2-ylmethoxy)-3-pyridin-3-ylmethyl-chroman-4-ol
CID 44278542
8-(4-Hydroxy-chroman-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol, Stereoisomer I
CID 121389346
8-(2,3-Dihydro-5H-benzo[e][1,4]dioxepin-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol, Enantiomer II
CID 121389438
4-[4-(3-Hydroxypropoxy)-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
CID 49863240
(E)-2-[4-(2-Methoxy-benzyloxy)-5-methyl-pyridin-2-yl]-3-naphthalen-1-yl-prop-2-en-1-ol
CID 44366456

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).