propyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate

C17H15BrN2O2 — CID 97036279

IUPACpropyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate
SMILESCCCOC(=O)c1ccc2nc(-c3cccc(Br)c3)[nH]c2c1
InChIInChI=1S/C17H15BrN2O2/c1-2-8-22-17(21)12-6-7-14-15(10-12)20-16(19-14)11-4-3-5-13(18)9-11/h3-7,9-10H,2,8H2,1H3,(H,19,20)
InChIKeyMOJHYBCKRMJNGM-UHFFFAOYSA-N
MW359.22 g/mol
LogP4.56
Rot. Bonds4

About propyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate

propyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 97036279) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is propyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namepropyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate
PubChem CID97036279
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Namepropyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate
SMILESCCCOC(=O)c1ccc2nc(-c3cccc(Br)c3)[nH]c2c1
InChIInChI=1S/C17H15BrN2O2/c1-2-8-22-17(21)12-6-7-14-15(10-12)20-16(19-14)11-4-3-5-13(18)9-11/h3-7,9-10H,2,8H2,1H3,(H,19,20)
InChIKeyMOJHYBCKRMJNGM-UHFFFAOYSA-N
XLogP4.56
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-2-(3-bromophenyl)-1H-benzimidazole
CID 64722123
propyl 3-bromobenzoate;sulfuryl dichloride
CID 174381854
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
[2-(3-bromophenyl)-3H-benzimidazol-5-yl]methanol
CID 84756442
methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902839
methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902829
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080
5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
CID 91694636
2-(3-bromophenyl)-6-chloro-1H-benzimidazole
CID 60646428
2-(3-bromophenyl)-1H-benzimidazole;ethane
CID 143816010
2-methoxyethyl 2-(9-ethylcarbazol-3-yl)-3H-benzimidazole-5-carboxylate
CID 175469021

Frequently Asked Questions

What is the IUPAC name of propyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of propyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate (CID 97036279) is propyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for propyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for propyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate is CCCOC(=O)c1ccc2nc(-c3cccc(Br)c3)[nH]c2c1.
What is the InChIKey of propyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is MOJHYBCKRMJNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2/c1-2-8-22-17(21)12-6-7-14-15(10-12)20-16(19-14)11-4-3-5-13(18)9-11/h3-7,9-10H,2,8H2,1H3,(H,19,20).
What are the key properties of propyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate?
propyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 359.22 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 97036279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).