(1-methylbenzimidazol-5-yl) 4-bromobutanoate

C12H13BrN2O2 — CID 90538196

IUPAC(1-methylbenzimidazol-5-yl) 4-bromobutanoate
SMILESCn1cnc2cc(OC(=O)CCCBr)ccc21
InChIInChI=1S/C12H13BrN2O2/c1-15-8-14-10-7-9(4-5-11(10)15)17-12(16)3-2-6-13/h4-5,7-8H,2-3,6H2,1H3
InChIKeyQJQNHJIBIASEED-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.65
Rot. Bonds4

About (1-methylbenzimidazol-5-yl) 4-bromobutanoate

(1-methylbenzimidazol-5-yl) 4-bromobutanoate (PubChem CID 90538196) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is (1-methylbenzimidazol-5-yl) 4-bromobutanoate.

Molecular Properties

Compound Name(1-methylbenzimidazol-5-yl) 4-bromobutanoate
PubChem CID90538196
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name(1-methylbenzimidazol-5-yl) 4-bromobutanoate
SMILESCn1cnc2cc(OC(=O)CCCBr)ccc21
InChIInChI=1S/C12H13BrN2O2/c1-15-8-14-10-7-9(4-5-11(10)15)17-12(16)3-2-6-13/h4-5,7-8H,2-3,6H2,1H3
InChIKeyQJQNHJIBIASEED-UHFFFAOYSA-N
XLogP2.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylbenzimidazol-5-yl) 4-bromobutanoate?
The IUPAC name of (1-methylbenzimidazol-5-yl) 4-bromobutanoate (CID 90538196) is (1-methylbenzimidazol-5-yl) 4-bromobutanoate.
What is the SMILES notation for (1-methylbenzimidazol-5-yl) 4-bromobutanoate?
The canonical SMILES for (1-methylbenzimidazol-5-yl) 4-bromobutanoate is Cn1cnc2cc(OC(=O)CCCBr)ccc21.
What is the InChIKey of (1-methylbenzimidazol-5-yl) 4-bromobutanoate?
The InChIKey is QJQNHJIBIASEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-15-8-14-10-7-9(4-5-11(10)15)17-12(16)3-2-6-13/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of (1-methylbenzimidazol-5-yl) 4-bromobutanoate?
(1-methylbenzimidazol-5-yl) 4-bromobutanoate has a molecular weight of 297.15 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-5-yl) 4-bromobutanoate is sourced from PubChem (CID 90538196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).