methyl 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylate

C13H15BrN2O2 — CID 75487822

IUPACmethyl 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylate
SMILESCCCn1c(C)nc2cc(C(=O)OC)cc(Br)c21
InChIInChI=1S/C13H15BrN2O2/c1-4-5-16-8(2)15-11-7-9(13(17)18-3)6-10(14)12(11)16/h6-7H,4-5H2,1-3H3
InChIKeyMORMGQZVHMJJQI-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.30
Rot. Bonds3

About methyl 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylate

methyl 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylate (PubChem CID 75487822) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is methyl 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylate
PubChem CID75487822
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Namemethyl 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylate
SMILESCCCn1c(C)nc2cc(C(=O)OC)cc(Br)c21
InChIInChI=1S/C13H15BrN2O2/c1-4-5-16-8(2)15-11-7-9(13(17)18-3)6-10(14)12(11)16/h6-7H,4-5H2,1-3H3
InChIKeyMORMGQZVHMJJQI-UHFFFAOYSA-N
XLogP3.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylate (CID 75487822) is methyl 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylate is CCCn1c(C)nc2cc(C(=O)OC)cc(Br)c21.
What is the InChIKey of methyl 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylate?
The InChIKey is MORMGQZVHMJJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-4-5-16-8(2)15-11-7-9(13(17)18-3)6-10(14)12(11)16/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylate?
methyl 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylate has a molecular weight of 311.18 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylate is sourced from PubChem (CID 75487822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).