6-bromo-1H-benzimidazole;tert-butyl bicyclo[2.2.1]heptane-2-carboxylate

C19H25BrN2O2 — CID 160848537

IUPAC6-bromo-1H-benzimidazole;tert-butyl bicyclo[2.2.1]heptane-2-carboxylate
SMILESBrc1ccc2nc[nH]c2c1.CC(C)(C)OC(=O)C1CC2CCC1C2
InChIInChI=1S/C12H20O2.C7H5BrN2/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8;8-5-1-2-6-7(3-5)10-4-9-6/h8-10H,4-7H2,1-3H3;1-4H,(H,9,10)
InChIKeySIYNMWGFCLDHEE-UHFFFAOYSA-N
MW393.33 g/mol
LogP5.09
Rot. Bonds1

About 6-bromo-1H-benzimidazole;tert-butyl bicyclo[2.2.1]heptane-2-carboxylate

6-bromo-1H-benzimidazole;tert-butyl bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 160848537) has the molecular formula C19H25BrN2O2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 6-bromo-1H-benzimidazole;tert-butyl bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name6-bromo-1H-benzimidazole;tert-butyl bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID160848537
Molecular FormulaC19H25BrN2O2
Molecular Weight393.33 g/mol
Exact Mass392.11
IUPAC Name6-bromo-1H-benzimidazole;tert-butyl bicyclo[2.2.1]heptane-2-carboxylate
SMILESBrc1ccc2nc[nH]c2c1.CC(C)(C)OC(=O)C1CC2CCC1C2
InChIInChI=1S/C12H20O2.C7H5BrN2/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8;8-5-1-2-6-7(3-5)10-4-9-6/h8-10H,4-7H2,1-3H3;1-4H,(H,9,10)
InChIKeySIYNMWGFCLDHEE-UHFFFAOYSA-N
XLogP5.09
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.33
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-benzimidazole;tert-butyl bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 6-bromo-1H-benzimidazole;tert-butyl bicyclo[2.2.1]heptane-2-carboxylate (CID 160848537) is 6-bromo-1H-benzimidazole;tert-butyl bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 6-bromo-1H-benzimidazole;tert-butyl bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 6-bromo-1H-benzimidazole;tert-butyl bicyclo[2.2.1]heptane-2-carboxylate is Brc1ccc2nc[nH]c2c1.CC(C)(C)OC(=O)C1CC2CCC1C2.
What is the InChIKey of 6-bromo-1H-benzimidazole;tert-butyl bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SIYNMWGFCLDHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2.C7H5BrN2/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8;8-5-1-2-6-7(3-5)10-4-9-6/h8-10H,4-7H2,1-3H3;1-4H,(H,9,10).
What are the key properties of 6-bromo-1H-benzimidazole;tert-butyl bicyclo[2.2.1]heptane-2-carboxylate?
6-bromo-1H-benzimidazole;tert-butyl bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 393.33 g/mol, XLogP of 5.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-benzimidazole;tert-butyl bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 160848537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).