(5aR)-3-iodo-4a-methyl-5,5a-dihydrocyclopropa[f]benzimidazole

C9H9IN2 — CID 146564174

IUPAC(5aR)-3-iodo-4a-methyl-5,5a-dihydrocyclopropa[f]benzimidazole
SMILESCC12C=c3c(ncn3I)=C[C@H]1C2
InChIInChI=1S/C9H9IN2/c1-9-3-6(9)2-7-8(4-9)12(10)5-11-7/h2,4-6H,3H2,1H3/t6-,9?/m0/s1
InChIKeySVXMYCONXGTUQX-AADKRJSRSA-N
MW272.09 g/mol
LogP0.68
Rot. Bonds

About (5aR)-3-iodo-4a-methyl-5,5a-dihydrocyclopropa[f]benzimidazole

(5aR)-3-iodo-4a-methyl-5,5a-dihydrocyclopropa[f]benzimidazole (PubChem CID 146564174) has the molecular formula C9H9IN2 and a molecular weight of 272.09 g/mol. Its IUPAC name is (5aR)-3-iodo-4a-methyl-5,5a-dihydrocyclopropa[f]benzimidazole.

Molecular Properties

Compound Name(5aR)-3-iodo-4a-methyl-5,5a-dihydrocyclopropa[f]benzimidazole
PubChem CID146564174
Molecular FormulaC9H9IN2
Molecular Weight272.09 g/mol
Exact Mass271.98
IUPAC Name(5aR)-3-iodo-4a-methyl-5,5a-dihydrocyclopropa[f]benzimidazole
SMILESCC12C=c3c(ncn3I)=C[C@H]1C2
InChIInChI=1S/C9H9IN2/c1-9-3-6(9)2-7-8(4-9)12(10)5-11-7/h2,4-6H,3H2,1H3/t6-,9?/m0/s1
InChIKeySVXMYCONXGTUQX-AADKRJSRSA-N
XLogP0.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aR)-3-iodo-4a-methyl-5,5a-dihydrocyclopropa[f]benzimidazole?
The IUPAC name of (5aR)-3-iodo-4a-methyl-5,5a-dihydrocyclopropa[f]benzimidazole (CID 146564174) is (5aR)-3-iodo-4a-methyl-5,5a-dihydrocyclopropa[f]benzimidazole.
What is the SMILES notation for (5aR)-3-iodo-4a-methyl-5,5a-dihydrocyclopropa[f]benzimidazole?
The canonical SMILES for (5aR)-3-iodo-4a-methyl-5,5a-dihydrocyclopropa[f]benzimidazole is CC12C=c3c(ncn3I)=C[C@H]1C2.
What is the InChIKey of (5aR)-3-iodo-4a-methyl-5,5a-dihydrocyclopropa[f]benzimidazole?
The InChIKey is SVXMYCONXGTUQX-AADKRJSRSA-N. The full InChI is InChI=1S/C9H9IN2/c1-9-3-6(9)2-7-8(4-9)12(10)5-11-7/h2,4-6H,3H2,1H3/t6-,9?/m0/s1.
What are the key properties of (5aR)-3-iodo-4a-methyl-5,5a-dihydrocyclopropa[f]benzimidazole?
(5aR)-3-iodo-4a-methyl-5,5a-dihydrocyclopropa[f]benzimidazole has a molecular weight of 272.09 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-3-iodo-4a-methyl-5,5a-dihydrocyclopropa[f]benzimidazole is sourced from PubChem (CID 146564174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).