5-iodo-1-(oxan-3-yl)benzimidazol-2-amine

C12H14IN3O — CID 66081998

IUPAC5-iodo-1-(oxan-3-yl)benzimidazol-2-amine
SMILESNc1nc2cc(I)ccc2n1C1CCCOC1
InChIInChI=1S/C12H14IN3O/c13-8-3-4-11-10(6-8)15-12(14)16(11)9-2-1-5-17-7-9/h3-4,6,9H,1-2,5,7H2,(H2,14,15)
InChIKeyAEZOBOVNVLNCER-UHFFFAOYSA-N
MW343.17 g/mol
LogP2.57
Rot. Bonds1

About 5-iodo-1-(oxan-3-yl)benzimidazol-2-amine

5-iodo-1-(oxan-3-yl)benzimidazol-2-amine (PubChem CID 66081998) has the molecular formula C12H14IN3O and a molecular weight of 343.17 g/mol. Its IUPAC name is 5-iodo-1-(oxan-3-yl)benzimidazol-2-amine.

Molecular Properties

Compound Name5-iodo-1-(oxan-3-yl)benzimidazol-2-amine
PubChem CID66081998
Molecular FormulaC12H14IN3O
Molecular Weight343.17 g/mol
Exact Mass343.02
IUPAC Name5-iodo-1-(oxan-3-yl)benzimidazol-2-amine
SMILESNc1nc2cc(I)ccc2n1C1CCCOC1
InChIInChI=1S/C12H14IN3O/c13-8-3-4-11-10(6-8)15-12(14)16(11)9-2-1-5-17-7-9/h3-4,6,9H,1-2,5,7H2,(H2,14,15)
InChIKeyAEZOBOVNVLNCER-UHFFFAOYSA-N
XLogP2.57
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-(oxan-3-yl)benzimidazol-2-amine?
The IUPAC name of 5-iodo-1-(oxan-3-yl)benzimidazol-2-amine (CID 66081998) is 5-iodo-1-(oxan-3-yl)benzimidazol-2-amine.
What is the SMILES notation for 5-iodo-1-(oxan-3-yl)benzimidazol-2-amine?
The canonical SMILES for 5-iodo-1-(oxan-3-yl)benzimidazol-2-amine is Nc1nc2cc(I)ccc2n1C1CCCOC1.
What is the InChIKey of 5-iodo-1-(oxan-3-yl)benzimidazol-2-amine?
The InChIKey is AEZOBOVNVLNCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O/c13-8-3-4-11-10(6-8)15-12(14)16(11)9-2-1-5-17-7-9/h3-4,6,9H,1-2,5,7H2,(H2,14,15).
What are the key properties of 5-iodo-1-(oxan-3-yl)benzimidazol-2-amine?
5-iodo-1-(oxan-3-yl)benzimidazol-2-amine has a molecular weight of 343.17 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-(oxan-3-yl)benzimidazol-2-amine is sourced from PubChem (CID 66081998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).