2,1-benzoxazole;ethanol

C9H11NO2 — CID 70543486

IUPAC2,1-benzoxazole;ethanol
SMILESCCO.c1ccc2nocc2c1
InChIInChI=1S/C7H5NO.C2H6O/c1-2-4-7-6(3-1)5-9-8-7;1-2-3/h1-5H;3H,2H2,1H3
InChIKeyFEQOHKOAMMXHTA-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.83
Rot. Bonds

About 2,1-benzoxazole;ethanol

2,1-benzoxazole;ethanol (PubChem CID 70543486) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2,1-benzoxazole;ethanol.

Molecular Properties

Compound Name2,1-benzoxazole;ethanol
PubChem CID70543486
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2,1-benzoxazole;ethanol
SMILESCCO.c1ccc2nocc2c1
InChIInChI=1S/C7H5NO.C2H6O/c1-2-4-7-6(3-1)5-9-8-7;1-2-3/h1-5H;3H,2H2,1H3
InChIKeyFEQOHKOAMMXHTA-UHFFFAOYSA-N
XLogP1.83
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,1-Benzisoxazole
CID 67498
3-Phenyl-2,1-benzoxazole-5-carbaldehyde
CID 738010
3-Methyl-1,2-benzoxazole
CID 4068104
(2E)-3-(3-phenylbenzo[c]isoxazol-5-yl)prop-2-enoic acid
CID 2517760
(E)-3-(3-phenyl-2,1-benzoxazol-6-yl)prop-2-enoic acid
CID 2145750
3-(4-Methylphenyl)-2,1-benzisoxazole-5-carbaldehyde
CID 2764245
(E)-3-[3-(3-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid
CID 168280801
1-(3-Phenyl-2,1-benzoxazol-5-yl)ethanone
CID 947570
Anthroxanic acid
CID 258162
3-Phenyl-2,1-benzisoxazole
CID 3460833
3-(4-Fluorophenyl)-2,1-benzoxazole-5-carbaldehyde
CID 1491653
(2E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid
CID 5399177

Frequently Asked Questions

What is the IUPAC name of 2,1-benzoxazole;ethanol?
The IUPAC name of 2,1-benzoxazole;ethanol (CID 70543486) is 2,1-benzoxazole;ethanol.
What is the SMILES notation for 2,1-benzoxazole;ethanol?
The canonical SMILES for 2,1-benzoxazole;ethanol is CCO.c1ccc2nocc2c1.
What is the InChIKey of 2,1-benzoxazole;ethanol?
The InChIKey is FEQOHKOAMMXHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO.C2H6O/c1-2-4-7-6(3-1)5-9-8-7;1-2-3/h1-5H;3H,2H2,1H3.
What are the key properties of 2,1-benzoxazole;ethanol?
2,1-benzoxazole;ethanol has a molecular weight of 165.19 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1-benzoxazole;ethanol is sourced from PubChem (CID 70543486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).