2-methylpropyl 6-bromo-2-methylbenzimidazole-1-carboxylate

C13H15BrN2O2 — CID 67618095

IUPAC2-methylpropyl 6-bromo-2-methylbenzimidazole-1-carboxylate
SMILESCc1nc2ccc(Br)cc2n1C(=O)OCC(C)C
InChIInChI=1S/C13H15BrN2O2/c1-8(2)7-18-13(17)16-9(3)15-11-5-4-10(14)6-12(11)16/h4-6,8H,7H2,1-3H3
InChIKeyUVOACJUMQIKMLU-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.75
Rot. Bonds2

About 2-methylpropyl 6-bromo-2-methylbenzimidazole-1-carboxylate

2-methylpropyl 6-bromo-2-methylbenzimidazole-1-carboxylate (PubChem CID 67618095) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-methylpropyl 6-bromo-2-methylbenzimidazole-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-bromo-2-methylbenzimidazole-1-carboxylate
PubChem CID67618095
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name2-methylpropyl 6-bromo-2-methylbenzimidazole-1-carboxylate
SMILESCc1nc2ccc(Br)cc2n1C(=O)OCC(C)C
InChIInChI=1S/C13H15BrN2O2/c1-8(2)7-18-13(17)16-9(3)15-11-5-4-10(14)6-12(11)16/h4-6,8H,7H2,1-3H3
InChIKeyUVOACJUMQIKMLU-UHFFFAOYSA-N
XLogP3.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-bromo-2-methylbenzimidazole-1-carboxylate?
The IUPAC name of 2-methylpropyl 6-bromo-2-methylbenzimidazole-1-carboxylate (CID 67618095) is 2-methylpropyl 6-bromo-2-methylbenzimidazole-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-bromo-2-methylbenzimidazole-1-carboxylate?
The canonical SMILES for 2-methylpropyl 6-bromo-2-methylbenzimidazole-1-carboxylate is Cc1nc2ccc(Br)cc2n1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 6-bromo-2-methylbenzimidazole-1-carboxylate?
The InChIKey is UVOACJUMQIKMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-8(2)7-18-13(17)16-9(3)15-11-5-4-10(14)6-12(11)16/h4-6,8H,7H2,1-3H3.
What are the key properties of 2-methylpropyl 6-bromo-2-methylbenzimidazole-1-carboxylate?
2-methylpropyl 6-bromo-2-methylbenzimidazole-1-carboxylate has a molecular weight of 311.18 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-bromo-2-methylbenzimidazole-1-carboxylate is sourced from PubChem (CID 67618095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).