5-amino-3-cyclopropyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

C10H16N2O2 — CID 115020663

IUPAC5-amino-3-cyclopropyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESNC1CCC2OC(=O)N(C3CC3)C2C1
InChIInChI=1S/C10H16N2O2/c11-6-1-4-9-8(5-6)12(7-2-3-7)10(13)14-9/h6-9H,1-5,11H2
InChIKeyVRCIGRFXYZEKMB-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.85
Rot. Bonds1

About 5-amino-3-cyclopropyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

5-amino-3-cyclopropyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 115020663) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 5-amino-3-cyclopropyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-amino-3-cyclopropyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID115020663
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name5-amino-3-cyclopropyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESNC1CCC2OC(=O)N(C3CC3)C2C1
InChIInChI=1S/C10H16N2O2/c11-6-1-4-9-8(5-6)12(7-2-3-7)10(13)14-9/h6-9H,1-5,11H2
InChIKeyVRCIGRFXYZEKMB-UHFFFAOYSA-N
XLogP0.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-cyclopropyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of 5-amino-3-cyclopropyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 115020663) is 5-amino-3-cyclopropyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-amino-3-cyclopropyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for 5-amino-3-cyclopropyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is NC1CCC2OC(=O)N(C3CC3)C2C1.
What is the InChIKey of 5-amino-3-cyclopropyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is VRCIGRFXYZEKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c11-6-1-4-9-8(5-6)12(7-2-3-7)10(13)14-9/h6-9H,1-5,11H2.
What are the key properties of 5-amino-3-cyclopropyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
5-amino-3-cyclopropyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one has a molecular weight of 196.25 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-cyclopropyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 115020663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).