7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylic acid

C12H13BrN2O2 — CID 75487828

IUPAC7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylic acid
SMILESCCCn1c(C)nc2cc(C(=O)O)cc(Br)c21
InChIInChI=1S/C12H13BrN2O2/c1-3-4-15-7(2)14-10-6-8(12(16)17)5-9(13)11(10)15/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeySMQSAXPZTOZSAW-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.22
Rot. Bonds3

About 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylic acid

7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylic acid (PubChem CID 75487828) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylic acid
PubChem CID75487828
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylic acid
SMILESCCCn1c(C)nc2cc(C(=O)O)cc(Br)c21
InChIInChI=1S/C12H13BrN2O2/c1-3-4-15-7(2)14-10-6-8(12(16)17)5-9(13)11(10)15/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeySMQSAXPZTOZSAW-UHFFFAOYSA-N
XLogP3.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylic acid?
The IUPAC name of 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylic acid (CID 75487828) is 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylic acid is CCCn1c(C)nc2cc(C(=O)O)cc(Br)c21.
What is the InChIKey of 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylic acid?
The InChIKey is SMQSAXPZTOZSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-3-4-15-7(2)14-10-6-8(12(16)17)5-9(13)11(10)15/h5-6H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylic acid?
7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylic acid has a molecular weight of 297.15 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 75487828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).