prop-2-ynyl 7-bromo-2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate

C17H10Br2N2O2 — CID 91686700

IUPACprop-2-ynyl 7-bromo-2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate
SMILESC#CCOC(=O)c1cc(Br)c2nc(-c3cccc(Br)c3)[nH]c2c1
InChIInChI=1S/C17H10Br2N2O2/c1-2-6-23-17(22)11-8-13(19)15-14(9-11)20-16(21-15)10-4-3-5-12(18)7-10/h1,3-5,7-9H,6H2,(H,20,21)
InChIKeyJBISSMOEXAVHJQ-UHFFFAOYSA-N
MW434.09 g/mol
LogP4.54
Rot. Bonds3

About prop-2-ynyl 7-bromo-2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate

prop-2-ynyl 7-bromo-2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 91686700) has the molecular formula C17H10Br2N2O2 and a molecular weight of 434.09 g/mol. Its IUPAC name is prop-2-ynyl 7-bromo-2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 7-bromo-2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate
PubChem CID91686700
Molecular FormulaC17H10Br2N2O2
Molecular Weight434.09 g/mol
Exact Mass431.91
IUPAC Nameprop-2-ynyl 7-bromo-2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate
SMILESC#CCOC(=O)c1cc(Br)c2nc(-c3cccc(Br)c3)[nH]c2c1
InChIInChI=1S/C17H10Br2N2O2/c1-2-6-23-17(22)11-8-13(19)15-14(9-11)20-16(21-15)10-4-3-5-12(18)7-10/h1,3-5,7-9H,6H2,(H,20,21)
InChIKeyJBISSMOEXAVHJQ-UHFFFAOYSA-N
XLogP4.54
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.09
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 7-bromo-2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of prop-2-ynyl 7-bromo-2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate (CID 91686700) is prop-2-ynyl 7-bromo-2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for prop-2-ynyl 7-bromo-2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for prop-2-ynyl 7-bromo-2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate is C#CCOC(=O)c1cc(Br)c2nc(-c3cccc(Br)c3)[nH]c2c1.
What is the InChIKey of prop-2-ynyl 7-bromo-2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is JBISSMOEXAVHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Br2N2O2/c1-2-6-23-17(22)11-8-13(19)15-14(9-11)20-16(21-15)10-4-3-5-12(18)7-10/h1,3-5,7-9H,6H2,(H,20,21).
What are the key properties of prop-2-ynyl 7-bromo-2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate?
prop-2-ynyl 7-bromo-2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 434.09 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 7-bromo-2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 91686700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).