(4S,5R)-4,5-dideuterio-2-(6-deuterio-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole

C11H12N2O2 — CID 176790778

IUPAC(4S,5R)-4,5-dideuterio-2-(6-deuterio-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole
SMILES[2H]c1ccc2c(c1)OCC(C1=N[C@@H]([2H])[C@@H]([2H])N1)O2
InChIInChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/i1D,5D,6D/t5-,6+,10?
InChIKeyHPMRFMKYPGXPEP-AMTCQQRPSA-N
MW207.25 g/mol
LogP0.83
Rot. Bonds1

About (4S,5R)-4,5-dideuterio-2-(6-deuterio-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole

(4S,5R)-4,5-dideuterio-2-(6-deuterio-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole (PubChem CID 176790778) has the molecular formula C11H12N2O2 and a molecular weight of 207.25 g/mol. Its IUPAC name is (4S,5R)-4,5-dideuterio-2-(6-deuterio-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name(4S,5R)-4,5-dideuterio-2-(6-deuterio-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole
PubChem CID176790778
Molecular FormulaC11H12N2O2
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name(4S,5R)-4,5-dideuterio-2-(6-deuterio-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole
SMILES[2H]c1ccc2c(c1)OCC(C1=N[C@@H]([2H])[C@@H]([2H])N1)O2
InChIInChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/i1D,5D,6D/t5-,6+,10?
InChIKeyHPMRFMKYPGXPEP-AMTCQQRPSA-N
XLogP0.83
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,4,5-trideuterio-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5-dihydroimidazole
CID 176790776
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole;hydrate
CID 66774628
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,5,5-tetradeuterio-1H-imidazole
CID 175940328
2,4-bis(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole;hydrochloride
CID 2836304
2-[(5R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-5-yl]ethanamine
CID 53319577
CID 169153769
CID 169153769
4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole
CID 65351203
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-iodo-1,3,4-thiadiazole
CID 63383797
3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 57131096
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-propyl-1,4-dihydroimidazol-5-one
CID 106952979
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyridine
CID 135025433
2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
CID 114771029

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-dideuterio-2-(6-deuterio-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole?
The IUPAC name of (4S,5R)-4,5-dideuterio-2-(6-deuterio-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole (CID 176790778) is (4S,5R)-4,5-dideuterio-2-(6-deuterio-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for (4S,5R)-4,5-dideuterio-2-(6-deuterio-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for (4S,5R)-4,5-dideuterio-2-(6-deuterio-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole is [2H]c1ccc2c(c1)OCC(C1=N[C@@H]([2H])[C@@H]([2H])N1)O2.
What is the InChIKey of (4S,5R)-4,5-dideuterio-2-(6-deuterio-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole?
The InChIKey is HPMRFMKYPGXPEP-AMTCQQRPSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/i1D,5D,6D/t5-,6+,10?.
What are the key properties of (4S,5R)-4,5-dideuterio-2-(6-deuterio-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole?
(4S,5R)-4,5-dideuterio-2-(6-deuterio-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole has a molecular weight of 207.25 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-dideuterio-2-(6-deuterio-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 176790778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).