(3aR,7aS)-7a-ethyl-3-methyl-2-oxido-4,5,6,7-tetrahydro-3aH-1,2-benzoxazol-2-ium

C10H17NO2 — CID 15026588

IUPAC(3aR,7aS)-7a-ethyl-3-methyl-2-oxido-4,5,6,7-tetrahydro-3aH-1,2-benzoxazol-2-ium
SMILESCC[C@]12CCCC[C@@H]1C(C)=[N+]([O-])O2
InChIInChI=1S/C10H17NO2/c1-3-10-7-5-4-6-9(10)8(2)11(12)13-10/h9H,3-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyMNGDYDVOSUCEPB-ZJUUUORDSA-N
MW183.25 g/mol
LogP2.24
Rot. Bonds1

About (3aR,7aS)-7a-ethyl-3-methyl-2-oxido-4,5,6,7-tetrahydro-3aH-1,2-benzoxazol-2-ium

(3aR,7aS)-7a-ethyl-3-methyl-2-oxido-4,5,6,7-tetrahydro-3aH-1,2-benzoxazol-2-ium (PubChem CID 15026588) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (3aR,7aS)-7a-ethyl-3-methyl-2-oxido-4,5,6,7-tetrahydro-3aH-1,2-benzoxazol-2-ium.

Molecular Properties

Compound Name(3aR,7aS)-7a-ethyl-3-methyl-2-oxido-4,5,6,7-tetrahydro-3aH-1,2-benzoxazol-2-ium
PubChem CID15026588
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(3aR,7aS)-7a-ethyl-3-methyl-2-oxido-4,5,6,7-tetrahydro-3aH-1,2-benzoxazol-2-ium
SMILESCC[C@]12CCCC[C@@H]1C(C)=[N+]([O-])O2
InChIInChI=1S/C10H17NO2/c1-3-10-7-5-4-6-9(10)8(2)11(12)13-10/h9H,3-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyMNGDYDVOSUCEPB-ZJUUUORDSA-N
XLogP2.24
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-7a-ethyl-3-methyl-2-oxido-4,5,6,7-tetrahydro-3aH-1,2-benzoxazol-2-ium?
The IUPAC name of (3aR,7aS)-7a-ethyl-3-methyl-2-oxido-4,5,6,7-tetrahydro-3aH-1,2-benzoxazol-2-ium (CID 15026588) is (3aR,7aS)-7a-ethyl-3-methyl-2-oxido-4,5,6,7-tetrahydro-3aH-1,2-benzoxazol-2-ium.
What is the SMILES notation for (3aR,7aS)-7a-ethyl-3-methyl-2-oxido-4,5,6,7-tetrahydro-3aH-1,2-benzoxazol-2-ium?
The canonical SMILES for (3aR,7aS)-7a-ethyl-3-methyl-2-oxido-4,5,6,7-tetrahydro-3aH-1,2-benzoxazol-2-ium is CC[C@]12CCCC[C@@H]1C(C)=[N+]([O-])O2.
What is the InChIKey of (3aR,7aS)-7a-ethyl-3-methyl-2-oxido-4,5,6,7-tetrahydro-3aH-1,2-benzoxazol-2-ium?
The InChIKey is MNGDYDVOSUCEPB-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H17NO2/c1-3-10-7-5-4-6-9(10)8(2)11(12)13-10/h9H,3-7H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (3aR,7aS)-7a-ethyl-3-methyl-2-oxido-4,5,6,7-tetrahydro-3aH-1,2-benzoxazol-2-ium?
(3aR,7aS)-7a-ethyl-3-methyl-2-oxido-4,5,6,7-tetrahydro-3aH-1,2-benzoxazol-2-ium has a molecular weight of 183.25 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-7a-ethyl-3-methyl-2-oxido-4,5,6,7-tetrahydro-3aH-1,2-benzoxazol-2-ium is sourced from PubChem (CID 15026588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).