1-[1-(3-bromophenyl)benzimidazol-5-yl]-1-deuterioethanol

C15H13BrN2O — CID 58349877

IUPAC1-[1-(3-bromophenyl)benzimidazol-5-yl]-1-deuterioethanol
SMILES[2H]C(C)(O)c1ccc2c(c1)ncn2-c1cccc(Br)c1
InChIInChI=1S/C15H13BrN2O/c1-10(19)11-5-6-15-14(7-11)17-9-18(15)13-4-2-3-12(16)8-13/h2-10,19H,1H3/i10D
InChIKeyIEQNVXCOIWLCAA-MMIHMFRQSA-N
MW318.19 g/mol
LogP3.84
Rot. Bonds2

About 1-[1-(3-bromophenyl)benzimidazol-5-yl]-1-deuterioethanol

1-[1-(3-bromophenyl)benzimidazol-5-yl]-1-deuterioethanol (PubChem CID 58349877) has the molecular formula C15H13BrN2O and a molecular weight of 318.19 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)benzimidazol-5-yl]-1-deuterioethanol.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)benzimidazol-5-yl]-1-deuterioethanol
PubChem CID58349877
Molecular FormulaC15H13BrN2O
Molecular Weight318.19 g/mol
Exact Mass317.03
IUPAC Name1-[1-(3-bromophenyl)benzimidazol-5-yl]-1-deuterioethanol
SMILES[2H]C(C)(O)c1ccc2c(c1)ncn2-c1cccc(Br)c1
InChIInChI=1S/C15H13BrN2O/c1-10(19)11-5-6-15-14(7-11)17-9-18(15)13-4-2-3-12(16)8-13/h2-10,19H,1H3/i10D
InChIKeyIEQNVXCOIWLCAA-MMIHMFRQSA-N
XLogP3.84
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)benzimidazol-5-yl]-1-deuterioethanol?
The IUPAC name of 1-[1-(3-bromophenyl)benzimidazol-5-yl]-1-deuterioethanol (CID 58349877) is 1-[1-(3-bromophenyl)benzimidazol-5-yl]-1-deuterioethanol.
What is the SMILES notation for 1-[1-(3-bromophenyl)benzimidazol-5-yl]-1-deuterioethanol?
The canonical SMILES for 1-[1-(3-bromophenyl)benzimidazol-5-yl]-1-deuterioethanol is [2H]C(C)(O)c1ccc2c(c1)ncn2-c1cccc(Br)c1.
What is the InChIKey of 1-[1-(3-bromophenyl)benzimidazol-5-yl]-1-deuterioethanol?
The InChIKey is IEQNVXCOIWLCAA-MMIHMFRQSA-N. The full InChI is InChI=1S/C15H13BrN2O/c1-10(19)11-5-6-15-14(7-11)17-9-18(15)13-4-2-3-12(16)8-13/h2-10,19H,1H3/i10D.
What are the key properties of 1-[1-(3-bromophenyl)benzimidazol-5-yl]-1-deuterioethanol?
1-[1-(3-bromophenyl)benzimidazol-5-yl]-1-deuterioethanol has a molecular weight of 318.19 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)benzimidazol-5-yl]-1-deuterioethanol is sourced from PubChem (CID 58349877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).