1-[(1R,2R,4R,5R)-1,5-dihydroxy-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]-5-iodoimidazole-4-carbonitrile

C12H14IN3O3 — CID 57214659

IUPAC1-[(1R,2R,4R,5R)-1,5-dihydroxy-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]-5-iodoimidazole-4-carbonitrile
SMILESC[C@H]1O[C@@H](n2cnc(C#N)c2I)[C@@]2(O)C(C)(C)[C@@]12O
InChIInChI=1S/C12H14IN3O3/c1-6-11(17)10(2,3)12(11,18)9(19-6)16-5-15-7(4-14)8(16)13/h5-6,9,17-18H,1-3H3/t6-,9-,11+,12-/m1/s1
InChIKeyCESZZEOCLYOSRJ-URHLEADWSA-N
MW375.17 g/mol
LogP0.78
Rot. Bonds1

About 1-[(1R,2R,4R,5R)-1,5-dihydroxy-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]-5-iodoimidazole-4-carbonitrile

1-[(1R,2R,4R,5R)-1,5-dihydroxy-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]-5-iodoimidazole-4-carbonitrile (PubChem CID 57214659) has the molecular formula C12H14IN3O3 and a molecular weight of 375.17 g/mol. Its IUPAC name is 1-[(1R,2R,4R,5R)-1,5-dihydroxy-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]-5-iodoimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(1R,2R,4R,5R)-1,5-dihydroxy-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]-5-iodoimidazole-4-carbonitrile
PubChem CID57214659
Molecular FormulaC12H14IN3O3
Molecular Weight375.17 g/mol
Exact Mass375.01
IUPAC Name1-[(1R,2R,4R,5R)-1,5-dihydroxy-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]-5-iodoimidazole-4-carbonitrile
SMILESC[C@H]1O[C@@H](n2cnc(C#N)c2I)[C@@]2(O)C(C)(C)[C@@]12O
InChIInChI=1S/C12H14IN3O3/c1-6-11(17)10(2,3)12(11,18)9(19-6)16-5-15-7(4-14)8(16)13/h5-6,9,17-18H,1-3H3/t6-,9-,11+,12-/m1/s1
InChIKeyCESZZEOCLYOSRJ-URHLEADWSA-N
XLogP0.78
TPSA91.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.17
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(1R,2R,4R,5R)-1,5-dihydroxy-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]-5-iodoimidazole-4-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4R,5R)-1,5-dihydroxy-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]-5-iodoimidazole-4-carbonitrile?
The IUPAC name of 1-[(1R,2R,4R,5R)-1,5-dihydroxy-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]-5-iodoimidazole-4-carbonitrile (CID 57214659) is 1-[(1R,2R,4R,5R)-1,5-dihydroxy-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]-5-iodoimidazole-4-carbonitrile.
What is the SMILES notation for 1-[(1R,2R,4R,5R)-1,5-dihydroxy-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]-5-iodoimidazole-4-carbonitrile?
The canonical SMILES for 1-[(1R,2R,4R,5R)-1,5-dihydroxy-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]-5-iodoimidazole-4-carbonitrile is C[C@H]1O[C@@H](n2cnc(C#N)c2I)[C@@]2(O)C(C)(C)[C@@]12O.
What is the InChIKey of 1-[(1R,2R,4R,5R)-1,5-dihydroxy-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]-5-iodoimidazole-4-carbonitrile?
The InChIKey is CESZZEOCLYOSRJ-URHLEADWSA-N. The full InChI is InChI=1S/C12H14IN3O3/c1-6-11(17)10(2,3)12(11,18)9(19-6)16-5-15-7(4-14)8(16)13/h5-6,9,17-18H,1-3H3/t6-,9-,11+,12-/m1/s1.
What are the key properties of 1-[(1R,2R,4R,5R)-1,5-dihydroxy-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]-5-iodoimidazole-4-carbonitrile?
1-[(1R,2R,4R,5R)-1,5-dihydroxy-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]-5-iodoimidazole-4-carbonitrile has a molecular weight of 375.17 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R,5R)-1,5-dihydroxy-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]-5-iodoimidazole-4-carbonitrile is sourced from PubChem (CID 57214659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).