5-pentyl-3H-1,3-benzoxazol-2-one

C12H15NO2 — CID 69461993

IUPAC5-pentyl-3H-1,3-benzoxazol-2-one
SMILESCCCCCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H15NO2/c1-2-3-4-5-9-6-7-11-10(8-9)13-12(14)15-11/h6-8H,2-5H2,1H3,(H,13,14)
InChIKeyMDUXCOMDCPXXDE-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.85
Rot. Bonds4

About 5-pentyl-3H-1,3-benzoxazol-2-one

5-pentyl-3H-1,3-benzoxazol-2-one (PubChem CID 69461993) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 5-pentyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-pentyl-3H-1,3-benzoxazol-2-one
PubChem CID69461993
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name5-pentyl-3H-1,3-benzoxazol-2-one
SMILESCCCCCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H15NO2/c1-2-3-4-5-9-6-7-11-10(8-9)13-12(14)15-11/h6-8H,2-5H2,1H3,(H,13,14)
InChIKeyMDUXCOMDCPXXDE-UHFFFAOYSA-N
XLogP2.85
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-pentyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-pentyl-3H-1,3-benzoxazol-2-one (CID 69461993) is 5-pentyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-pentyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-pentyl-3H-1,3-benzoxazol-2-one is CCCCCc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-pentyl-3H-1,3-benzoxazol-2-one?
The InChIKey is MDUXCOMDCPXXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-3-4-5-9-6-7-11-10(8-9)13-12(14)15-11/h6-8H,2-5H2,1H3,(H,13,14).
What are the key properties of 5-pentyl-3H-1,3-benzoxazol-2-one?
5-pentyl-3H-1,3-benzoxazol-2-one has a molecular weight of 205.26 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 69461993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).