(4aR,8aS)-4a,5,6,8a-tetrahydro-4H-1,4-benzoxazin-3-one

C8H11NO2 — CID 90690909

IUPAC(4aR,8aS)-4a,5,6,8a-tetrahydro-4H-1,4-benzoxazin-3-one
SMILESO=C1CO[C@H]2C=CCC[C@H]2N1
InChIInChI=1S/C8H11NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h2,4,6-7H,1,3,5H2,(H,9,10)/t6-,7+/m1/s1
InChIKeyJCMBCEZZGNYCKT-RQJHMYQMSA-N
MW153.18 g/mol
LogP0.22
Rot. Bonds

About (4aR,8aS)-4a,5,6,8a-tetrahydro-4H-1,4-benzoxazin-3-one

(4aR,8aS)-4a,5,6,8a-tetrahydro-4H-1,4-benzoxazin-3-one (PubChem CID 90690909) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (4aR,8aS)-4a,5,6,8a-tetrahydro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-4a,5,6,8a-tetrahydro-4H-1,4-benzoxazin-3-one
PubChem CID90690909
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(4aR,8aS)-4a,5,6,8a-tetrahydro-4H-1,4-benzoxazin-3-one
SMILESO=C1CO[C@H]2C=CCC[C@H]2N1
InChIInChI=1S/C8H11NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h2,4,6-7H,1,3,5H2,(H,9,10)/t6-,7+/m1/s1
InChIKeyJCMBCEZZGNYCKT-RQJHMYQMSA-N
XLogP0.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4a,8a-dihydro-4H-1,4-benzoxazin-3-one
CID 59841461
7-iodo-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
CID 68116349
N-[(1R,2R)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 68388014
4a,5,6,7-tetrahydro-4H-1,4-benzoxazin-3-one
CID 69178328
6-methyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
CID 89029380
2-hex-4-en-3-yloxy-N-piperidin-4-ylacetamide
CID 123983113
8-methyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
CID 143124819
[(1R,6S)-6-acetamidocyclohex-2-en-1-yl] acetate
CID 23659655
N-cyclohex-3-en-1-yl-2-piperidin-4-yloxyacetamide
CID 65701705
[(1S,6R)-6-acetamidocyclohex-2-en-1-yl] acetate
CID 130914260

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4a,5,6,8a-tetrahydro-4H-1,4-benzoxazin-3-one?
The IUPAC name of (4aR,8aS)-4a,5,6,8a-tetrahydro-4H-1,4-benzoxazin-3-one (CID 90690909) is (4aR,8aS)-4a,5,6,8a-tetrahydro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (4aR,8aS)-4a,5,6,8a-tetrahydro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (4aR,8aS)-4a,5,6,8a-tetrahydro-4H-1,4-benzoxazin-3-one is O=C1CO[C@H]2C=CCC[C@H]2N1.
What is the InChIKey of (4aR,8aS)-4a,5,6,8a-tetrahydro-4H-1,4-benzoxazin-3-one?
The InChIKey is JCMBCEZZGNYCKT-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H11NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h2,4,6-7H,1,3,5H2,(H,9,10)/t6-,7+/m1/s1.
What are the key properties of (4aR,8aS)-4a,5,6,8a-tetrahydro-4H-1,4-benzoxazin-3-one?
(4aR,8aS)-4a,5,6,8a-tetrahydro-4H-1,4-benzoxazin-3-one has a molecular weight of 153.18 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4a,5,6,8a-tetrahydro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 90690909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).