3-(imidazol-1-ylmethyl)benzo[f][1,2]benzoxazole;hydrochloride

C15H12ClN3O — CID 22165654

IUPAC3-(imidazol-1-ylmethyl)benzo[f][1,2]benzoxazole;hydrochloride
SMILESCl.c1ccc2cc3c(Cn4ccnc4)noc3cc2c1
InChIInChI=1S/C15H11N3O.ClH/c1-2-4-12-8-15-13(7-11(12)3-1)14(17-19-15)9-18-6-5-16-10-18;/h1-8,10H,9H2;1H
InChIKeyBGFISKOIGTXCHI-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.65
Rot. Bonds2

About 3-(imidazol-1-ylmethyl)benzo[f][1,2]benzoxazole;hydrochloride

3-(imidazol-1-ylmethyl)benzo[f][1,2]benzoxazole;hydrochloride (PubChem CID 22165654) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)benzo[f][1,2]benzoxazole;hydrochloride.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)benzo[f][1,2]benzoxazole;hydrochloride
PubChem CID22165654
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name3-(imidazol-1-ylmethyl)benzo[f][1,2]benzoxazole;hydrochloride
SMILESCl.c1ccc2cc3c(Cn4ccnc4)noc3cc2c1
InChIInChI=1S/C15H11N3O.ClH/c1-2-4-12-8-15-13(7-11(12)3-1)14(17-19-15)9-18-6-5-16-10-18;/h1-8,10H,9H2;1H
InChIKeyBGFISKOIGTXCHI-UHFFFAOYSA-N
XLogP3.65
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)benzo[f][1,2]benzoxazole;hydrochloride?
The IUPAC name of 3-(imidazol-1-ylmethyl)benzo[f][1,2]benzoxazole;hydrochloride (CID 22165654) is 3-(imidazol-1-ylmethyl)benzo[f][1,2]benzoxazole;hydrochloride.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)benzo[f][1,2]benzoxazole;hydrochloride?
The canonical SMILES for 3-(imidazol-1-ylmethyl)benzo[f][1,2]benzoxazole;hydrochloride is Cl.c1ccc2cc3c(Cn4ccnc4)noc3cc2c1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)benzo[f][1,2]benzoxazole;hydrochloride?
The InChIKey is BGFISKOIGTXCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O.ClH/c1-2-4-12-8-15-13(7-11(12)3-1)14(17-19-15)9-18-6-5-16-10-18;/h1-8,10H,9H2;1H.
What are the key properties of 3-(imidazol-1-ylmethyl)benzo[f][1,2]benzoxazole;hydrochloride?
3-(imidazol-1-ylmethyl)benzo[f][1,2]benzoxazole;hydrochloride has a molecular weight of 285.73 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)benzo[f][1,2]benzoxazole;hydrochloride is sourced from PubChem (CID 22165654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).