3-(3H-benzimidazol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine

C15H12BrN3O — CID 116837310

IUPAC3-(3H-benzimidazol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine
SMILESBrc1ccc2c(c1)NC(c1ccc3nc[nH]c3c1)CO2
InChIInChI=1S/C15H12BrN3O/c16-10-2-4-15-13(6-10)19-14(7-20-15)9-1-3-11-12(5-9)18-8-17-11/h1-6,8,14,19H,7H2,(H,17,18)
InChIKeyVZLJAVAWTVIXHK-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.87
Rot. Bonds1

About 3-(3H-benzimidazol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine

3-(3H-benzimidazol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 116837310) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID116837310
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name3-(3H-benzimidazol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine
SMILESBrc1ccc2c(c1)NC(c1ccc3nc[nH]c3c1)CO2
InChIInChI=1S/C15H12BrN3O/c16-10-2-4-15-13(6-10)19-14(7-20-15)9-1-3-11-12(5-9)18-8-17-11/h1-6,8,14,19H,7H2,(H,17,18)
InChIKeyVZLJAVAWTVIXHK-UHFFFAOYSA-N
XLogP3.87
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine (CID 116837310) is 3-(3H-benzimidazol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine is Brc1ccc2c(c1)NC(c1ccc3nc[nH]c3c1)CO2.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is VZLJAVAWTVIXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c16-10-2-4-15-13(6-10)19-14(7-20-15)9-1-3-11-12(5-9)18-8-17-11/h1-6,8,14,19H,7H2,(H,17,18).
What are the key properties of 3-(3H-benzimidazol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine?
3-(3H-benzimidazol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 330.19 g/mol, XLogP of 3.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 116837310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).