(4aR,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazin-2-one

C8H11NO2 — CID 13460089

IUPAC(4aR,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazin-2-one
SMILESO=C1N[C@@H]2CC=CC[C@H]2CO1
InChIInChI=1S/C8H11NO2/c10-8-9-7-4-2-1-3-6(7)5-11-8/h1-2,6-7H,3-5H2,(H,9,10)/t6-,7+/m0/s1
InChIKeyNUFHTZDANBNUED-NKWVEPMBSA-N
MW153.18 g/mol
LogP1.06
Rot. Bonds

About (4aR,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazin-2-one

(4aR,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazin-2-one (PubChem CID 13460089) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (4aR,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name(4aR,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazin-2-one
PubChem CID13460089
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(4aR,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazin-2-one
SMILESO=C1N[C@@H]2CC=CC[C@H]2CO1
InChIInChI=1S/C8H11NO2/c10-8-9-7-4-2-1-3-6(7)5-11-8/h1-2,6-7H,3-5H2,(H,9,10)/t6-,7+/m0/s1
InChIKeyNUFHTZDANBNUED-NKWVEPMBSA-N
XLogP1.06
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 ≤ 51.06
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 (4aR,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazin-2-one?
The IUPAC name of (4aR,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazin-2-one (CID 13460089) is (4aR,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazin-2-one.
What is the SMILES notation for (4aR,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazin-2-one?
The canonical SMILES for (4aR,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazin-2-one is O=C1N[C@@H]2CC=CC[C@H]2CO1.
What is the InChIKey of (4aR,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazin-2-one?
The InChIKey is NUFHTZDANBNUED-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H11NO2/c10-8-9-7-4-2-1-3-6(7)5-11-8/h1-2,6-7H,3-5H2,(H,9,10)/t6-,7+/m0/s1.
What are the key properties of (4aR,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazin-2-one?
(4aR,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazin-2-one has a molecular weight of 153.18 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazin-2-one is sourced from PubChem (CID 13460089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).