3-methyl-6-propanoyl-1,3-benzoxazol-2-one

C11H11NO3 — CID 3043000

IUPAC3-methyl-6-propanoyl-1,3-benzoxazol-2-one
SMILESCCC(=O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C11H11NO3/c1-3-9(13)7-4-5-8-10(6-7)15-11(14)12(8)2/h4-6H,3H2,1-2H3
InChIKeyPUPZEPSSZWBIRL-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.72
Rot. Bonds2

About 3-methyl-6-propanoyl-1,3-benzoxazol-2-one

3-methyl-6-propanoyl-1,3-benzoxazol-2-one (PubChem CID 3043000) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-methyl-6-propanoyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-propanoyl-1,3-benzoxazol-2-one
PubChem CID3043000
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-methyl-6-propanoyl-1,3-benzoxazol-2-one
SMILESCCC(=O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C11H11NO3/c1-3-9(13)7-4-5-8-10(6-7)15-11(14)12(8)2/h4-6H,3H2,1-2H3
InChIKeyPUPZEPSSZWBIRL-UHFFFAOYSA-N
XLogP1.72
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-Chloroacetyl)-2,3-dihydro-1,3-benzoxazol-2-one
CID 1988981
4-Acetyl-2(3H)-benzoxazolone
CID 9989779
2(3H)-Benzoxazolone, 6-acetyl-
CID 689054
Emd 95885
CID 177328
3-(1-Piperidinopropyl)-6-propanoyl benzoxazolin-2-one, 6
CID 10313682
6-acetyl-3-(4-(4-(4-fluorophenyl)piperazin-1-yl)butyl)benzo(d)oxazol-2(3H)-one
CID 24763643
2-Oxo-2,3-dihydro-1,3-benzoxazole-6-carbaldehyde
CID 391474
2(3H)-Benzoxazolone, 6-benzoyl-3-methyl-
CID 657655
2(3H)-Benzoxazolone, 6-(phenylacetyl)-
CID 391454
6-Benzoyl-2(3H)-benzoxazolone
CID 41225
6-(1-Oxopropyl)-2(3H)-benzoxazolone
CID 3042947
Methyl 2-oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylate
CID 12564532

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-propanoyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-propanoyl-1,3-benzoxazol-2-one (CID 3043000) is 3-methyl-6-propanoyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-propanoyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-propanoyl-1,3-benzoxazol-2-one is CCC(=O)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 3-methyl-6-propanoyl-1,3-benzoxazol-2-one?
The InChIKey is PUPZEPSSZWBIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-3-9(13)7-4-5-8-10(6-7)15-11(14)12(8)2/h4-6H,3H2,1-2H3.
What are the key properties of 3-methyl-6-propanoyl-1,3-benzoxazol-2-one?
3-methyl-6-propanoyl-1,3-benzoxazol-2-one has a molecular weight of 205.21 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-propanoyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 3043000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).