7-ethyl-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one

C9H13NO2 — CID 90715823

IUPAC7-ethyl-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one
SMILESCCC1C=CCC2NC(=O)OC12
InChIInChI=1S/C9H13NO2/c1-2-6-4-3-5-7-8(6)12-9(11)10-7/h3-4,6-8H,2,5H2,1H3,(H,10,11)
InChIKeyBOAPZUWQQXGOMQ-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.45
Rot. Bonds1

About 7-ethyl-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one

7-ethyl-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one (PubChem CID 90715823) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 7-ethyl-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-ethyl-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one
PubChem CID90715823
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name7-ethyl-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one
SMILESCCC1C=CCC2NC(=O)OC12
InChIInChI=1S/C9H13NO2/c1-2-6-4-3-5-7-8(6)12-9(11)10-7/h3-4,6-8H,2,5H2,1H3,(H,10,11)
InChIKeyBOAPZUWQQXGOMQ-UHFFFAOYSA-N
XLogP1.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-ethyl-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one (CID 90715823) is 7-ethyl-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-ethyl-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-ethyl-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one is CCC1C=CCC2NC(=O)OC12.
What is the InChIKey of 7-ethyl-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one?
The InChIKey is BOAPZUWQQXGOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-6-4-3-5-7-8(6)12-9(11)10-7/h3-4,6-8H,2,5H2,1H3,(H,10,11).
What are the key properties of 7-ethyl-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one?
7-ethyl-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one has a molecular weight of 167.21 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 90715823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).