(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl) hypoiodite

C15H14IN3O — CID 145150337

IUPAC(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl) hypoiodite
SMILESIOc1ccc2c(ccc3[nH]c(C4CCCN4)nc32)c1
InChIInChI=1S/C15H14IN3O/c16-20-10-4-5-11-9(8-10)3-6-12-14(11)19-15(18-12)13-2-1-7-17-13/h3-6,8,13,17H,1-2,7H2,(H,18,19)
InChIKeyUCCVTIUGXYEPGY-UHFFFAOYSA-N
MW379.20 g/mol
LogP3.87
Rot. Bonds2

About (2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl) hypoiodite

(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl) hypoiodite (PubChem CID 145150337) has the molecular formula C15H14IN3O and a molecular weight of 379.20 g/mol. Its IUPAC name is (2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl) hypoiodite.

Molecular Properties

Compound Name(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl) hypoiodite
PubChem CID145150337
Molecular FormulaC15H14IN3O
Molecular Weight379.20 g/mol
Exact Mass379.02
IUPAC Name(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl) hypoiodite
SMILESIOc1ccc2c(ccc3[nH]c(C4CCCN4)nc32)c1
InChIInChI=1S/C15H14IN3O/c16-20-10-4-5-11-9(8-10)3-6-12-14(11)19-15(18-12)13-2-1-7-17-13/h3-6,8,13,17H,1-2,7H2,(H,18,19)
InChIKeyUCCVTIUGXYEPGY-UHFFFAOYSA-N
XLogP3.87
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[4-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-cyclodeca[d]imidazol-7-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole
CID 67477656
N-[[7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]propan-1-amine
CID 143849157
4,5-dimethyl-2-pyrrolidin-2-yl-1H-benzimidazole
CID 25219064
4-tert-butyl-2-pyrrolidin-2-yl-1H-benzimidazole
CID 84631003
2-pyrrolidin-2-yl-4-[4-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)phenoxy]-1H-benzimidazole
CID 129171884
6-methoxy-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
CID 83857632
4,6-difluoro-2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole
CID 94919995
4-methyl-6-[4-(7-methyl-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)phenyl]-2-pyrrolidin-2-yl-1H-benzimidazole
CID 77279480
4-methyl-6-[4-[7-methyl-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
CID 67107027
2-[(2S)-pyrrolidin-2-yl]-6-(trifluoromethoxy)-1H-benzimidazole
CID 86637332
N-[[5-[4-[2-[(2S)-piperidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 143849331
7-[7-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole
CID 122535649

Frequently Asked Questions

What is the IUPAC name of (2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl) hypoiodite?
The IUPAC name of (2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl) hypoiodite (CID 145150337) is (2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl) hypoiodite.
What is the SMILES notation for (2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl) hypoiodite?
The canonical SMILES for (2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl) hypoiodite is IOc1ccc2c(ccc3[nH]c(C4CCCN4)nc32)c1.
What is the InChIKey of (2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl) hypoiodite?
The InChIKey is UCCVTIUGXYEPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN3O/c16-20-10-4-5-11-9(8-10)3-6-12-14(11)19-15(18-12)13-2-1-7-17-13/h3-6,8,13,17H,1-2,7H2,(H,18,19).
What are the key properties of (2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl) hypoiodite?
(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl) hypoiodite has a molecular weight of 379.20 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl) hypoiodite is sourced from PubChem (CID 145150337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).