butyl 2-oxo-1,3-benzoxazole-3-carboxylate

C12H13NO4 — CID 657801

IUPACbutyl 2-oxo-1,3-benzoxazole-3-carboxylate
SMILESCCCCOC(=O)n1c(=O)oc2ccccc21
InChIInChI=1S/C12H13NO4/c1-2-3-8-16-11(14)13-9-6-4-5-7-10(9)17-12(13)15/h4-7H,2-3,8H2,1H3
InChIKeyISBQVEVEWRCLPP-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.38
Rot. Bonds3

About butyl 2-oxo-1,3-benzoxazole-3-carboxylate

butyl 2-oxo-1,3-benzoxazole-3-carboxylate (PubChem CID 657801) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is butyl 2-oxo-1,3-benzoxazole-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-oxo-1,3-benzoxazole-3-carboxylate
PubChem CID657801
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namebutyl 2-oxo-1,3-benzoxazole-3-carboxylate
SMILESCCCCOC(=O)n1c(=O)oc2ccccc21
InChIInChI=1S/C12H13NO4/c1-2-3-8-16-11(14)13-9-6-4-5-7-10(9)17-12(13)15/h4-7H,2-3,8H2,1H3
InChIKeyISBQVEVEWRCLPP-UHFFFAOYSA-N
XLogP2.38
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 butyl 2-oxo-1,3-benzoxazole-3-carboxylate?
The IUPAC name of butyl 2-oxo-1,3-benzoxazole-3-carboxylate (CID 657801) is butyl 2-oxo-1,3-benzoxazole-3-carboxylate.
What is the SMILES notation for butyl 2-oxo-1,3-benzoxazole-3-carboxylate?
The canonical SMILES for butyl 2-oxo-1,3-benzoxazole-3-carboxylate is CCCCOC(=O)n1c(=O)oc2ccccc21.
What is the InChIKey of butyl 2-oxo-1,3-benzoxazole-3-carboxylate?
The InChIKey is ISBQVEVEWRCLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-3-8-16-11(14)13-9-6-4-5-7-10(9)17-12(13)15/h4-7H,2-3,8H2,1H3.
What are the key properties of butyl 2-oxo-1,3-benzoxazole-3-carboxylate?
butyl 2-oxo-1,3-benzoxazole-3-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-oxo-1,3-benzoxazole-3-carboxylate is sourced from PubChem (CID 657801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).