1-(1,3-benzoxazol-5-yl)propan-1-one

C10H9NO2 — CID 119084710

IUPAC1-(1,3-benzoxazol-5-yl)propan-1-one
SMILESCCC(=O)c1ccc2ocnc2c1
InChIInChI=1S/C10H9NO2/c1-2-9(12)7-3-4-10-8(5-7)11-6-13-10/h3-6H,2H2,1H3
InChIKeyNGRLZAHLFVUMMC-UHFFFAOYSA-N
MW175.19 g/mol
LogP2.42
Rot. Bonds2

About 1-(1,3-benzoxazol-5-yl)propan-1-one

1-(1,3-benzoxazol-5-yl)propan-1-one (PubChem CID 119084710) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,3-benzoxazol-5-yl)propan-1-one
PubChem CID119084710
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name1-(1,3-benzoxazol-5-yl)propan-1-one
SMILESCCC(=O)c1ccc2ocnc2c1
InChIInChI=1S/C10H9NO2/c1-2-9(12)7-3-4-10-8(5-7)11-6-13-10/h3-6H,2H2,1H3
InChIKeyNGRLZAHLFVUMMC-UHFFFAOYSA-N
XLogP2.42
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 90363778
1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione
CID 90363785
N-butyl-N-methyl-1,3-benzoxazole-5-carboxamide
CID 110388156
N-tert-butyl-1,3-benzoxazole-5-carboxamide
CID 110388151
1-(1,3-benzoxazol-5-yl)-3-piperidin-1-ylpropan-1-one
CID 58514109
1-(1,3-benzoxazol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;ethane
CID 144689456
1-(2-amino-1,3-benzoxazol-5-yl)propan-1-one
CID 15750383
(hydroxyamino)methyl 1,3-benzoxazole-5-carboxylate
CID 10130491
2-(1,3-benzoxazole-5-carbonylamino)hexanoic acid
CID 108795182
2-[4-(chloromethyl)phenyl]ethyl 1,3-benzoxazole-5-carboxylate
CID 127257658
N-(5-hydroxypentyl)-1,3-benzoxazole-5-carboxamide
CID 108795171
3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one
CID 116915763

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-5-yl)propan-1-one?
The IUPAC name of 1-(1,3-benzoxazol-5-yl)propan-1-one (CID 119084710) is 1-(1,3-benzoxazol-5-yl)propan-1-one.
What is the SMILES notation for 1-(1,3-benzoxazol-5-yl)propan-1-one?
The canonical SMILES for 1-(1,3-benzoxazol-5-yl)propan-1-one is CCC(=O)c1ccc2ocnc2c1.
What is the InChIKey of 1-(1,3-benzoxazol-5-yl)propan-1-one?
The InChIKey is NGRLZAHLFVUMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-2-9(12)7-3-4-10-8(5-7)11-6-13-10/h3-6H,2H2,1H3.
What are the key properties of 1-(1,3-benzoxazol-5-yl)propan-1-one?
1-(1,3-benzoxazol-5-yl)propan-1-one has a molecular weight of 175.19 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-5-yl)propan-1-one is sourced from PubChem (CID 119084710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).