(7aS)-3-methyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one

C8H11NO2 — CID 89226958

IUPAC(7aS)-3-methyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one
SMILESCN1C(=O)O[C@H]2CC=CCC21
InChIInChI=1S/C8H11NO2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-3,6-7H,4-5H2,1H3/t6?,7-/m0/s1
InChIKeyASQFGNZPRTUYFK-MLWJPKLSSA-N
MW153.18 g/mol
LogP1.16
Rot. Bonds

About (7aS)-3-methyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one

(7aS)-3-methyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one (PubChem CID 89226958) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (7aS)-3-methyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(7aS)-3-methyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one
PubChem CID89226958
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(7aS)-3-methyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one
SMILESCN1C(=O)O[C@H]2CC=CCC21
InChIInChI=1S/C8H11NO2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-3,6-7H,4-5H2,1H3/t6?,7-/m0/s1
InChIKeyASQFGNZPRTUYFK-MLWJPKLSSA-N
XLogP1.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.16
H-Bond Donors ≤ 50
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 (7aS)-3-methyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one?
The IUPAC name of (7aS)-3-methyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one (CID 89226958) is (7aS)-3-methyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for (7aS)-3-methyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (7aS)-3-methyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one is CN1C(=O)O[C@H]2CC=CCC21.
What is the InChIKey of (7aS)-3-methyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one?
The InChIKey is ASQFGNZPRTUYFK-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H11NO2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-3,6-7H,4-5H2,1H3/t6?,7-/m0/s1.
What are the key properties of (7aS)-3-methyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one?
(7aS)-3-methyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one has a molecular weight of 153.18 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-3-methyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 89226958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).