(3aS,7aS)-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one

C8H11NO2 — CID 165351330

IUPAC(3aS,7aS)-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
SMILESCC1=NO[C@H]2CCCC(=O)[C@@H]12
InChIInChI=1S/C8H11NO2/c1-5-8-6(10)3-2-4-7(8)11-9-5/h7-8H,2-4H2,1H3/t7-,8+/m0/s1
InChIKeyNBODKTMNCUABNT-JGVFFNPUSA-N
MW153.18 g/mol
LogP1.13
Rot. Bonds

About (3aS,7aS)-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one

(3aS,7aS)-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one (PubChem CID 165351330) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (3aS,7aS)-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name(3aS,7aS)-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
PubChem CID165351330
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(3aS,7aS)-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
SMILESCC1=NO[C@H]2CCCC(=O)[C@@H]12
InChIInChI=1S/C8H11NO2/c1-5-8-6(10)3-2-4-7(8)11-9-5/h7-8H,2-4H2,1H3/t7-,8+/m0/s1
InChIKeyNBODKTMNCUABNT-JGVFFNPUSA-N
XLogP1.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one?
The IUPAC name of (3aS,7aS)-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one (CID 165351330) is (3aS,7aS)-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one.
What is the SMILES notation for (3aS,7aS)-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one?
The canonical SMILES for (3aS,7aS)-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one is CC1=NO[C@H]2CCCC(=O)[C@@H]12.
What is the InChIKey of (3aS,7aS)-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one?
The InChIKey is NBODKTMNCUABNT-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H11NO2/c1-5-8-6(10)3-2-4-7(8)11-9-5/h7-8H,2-4H2,1H3/t7-,8+/m0/s1.
What are the key properties of (3aS,7aS)-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one?
(3aS,7aS)-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one has a molecular weight of 153.18 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one is sourced from PubChem (CID 165351330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).