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

C10H9NO3 — CID 3042947

IUPAC6-propanoyl-3H-1,3-benzoxazol-2-one
SMILESCCC(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H9NO3/c1-2-8(12)6-3-4-7-9(5-6)14-10(13)11-7/h3-5H,2H2,1H3,(H,11,13)
InChIKeyBRESOSPCSIHWHK-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.71
Rot. Bonds2

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

6-propanoyl-3H-1,3-benzoxazol-2-one (PubChem CID 3042947) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 6-propanoyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-propanoyl-3H-1,3-benzoxazol-2-one
PubChem CID3042947
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name6-propanoyl-3H-1,3-benzoxazol-2-one
SMILESCCC(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H9NO3/c1-2-8(12)6-3-4-7-9(5-6)14-10(13)11-7/h3-5H,2H2,1H3,(H,11,13)
InChIKeyBRESOSPCSIHWHK-UHFFFAOYSA-N
XLogP1.71
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-propanoyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-propanoyl-3H-1,3-benzoxazol-2-one (CID 3042947) is 6-propanoyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-propanoyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-propanoyl-3H-1,3-benzoxazol-2-one is CCC(=O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-propanoyl-3H-1,3-benzoxazol-2-one?
The InChIKey is BRESOSPCSIHWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-2-8(12)6-3-4-7-9(5-6)14-10(13)11-7/h3-5H,2H2,1H3,(H,11,13).
What are the key properties of 6-propanoyl-3H-1,3-benzoxazol-2-one?
6-propanoyl-3H-1,3-benzoxazol-2-one has a molecular weight of 191.19 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propanoyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 3042947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).