spiro[3H-1,3-benzoxazine-2,1'-cyclopentane]-4-one

C12H13NO2 — CID 578159

IUPACspiro[3H-1,3-benzoxazine-2,1'-cyclopentane]-4-one
SMILESO=C1NC2(CCCC2)Oc2ccccc21
InChIInChI=1S/C12H13NO2/c14-11-9-5-1-2-6-10(9)15-12(13-11)7-3-4-8-12/h1-2,5-6H,3-4,7-8H2,(H,13,14)
InChIKeyBSPVYWBNGUTBQQ-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.08
Rot. Bonds

About spiro[3H-1,3-benzoxazine-2,1'-cyclopentane]-4-one

spiro[3H-1,3-benzoxazine-2,1'-cyclopentane]-4-one (PubChem CID 578159) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is spiro[3H-1,3-benzoxazine-2,1'-cyclopentane]-4-one.

Molecular Properties

Compound Namespiro[3H-1,3-benzoxazine-2,1'-cyclopentane]-4-one
PubChem CID578159
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Namespiro[3H-1,3-benzoxazine-2,1'-cyclopentane]-4-one
SMILESO=C1NC2(CCCC2)Oc2ccccc21
InChIInChI=1S/C12H13NO2/c14-11-9-5-1-2-6-10(9)15-12(13-11)7-3-4-8-12/h1-2,5-6H,3-4,7-8H2,(H,13,14)
InChIKeyBSPVYWBNGUTBQQ-UHFFFAOYSA-N
XLogP2.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze spiro[3H-1,3-benzoxazine-2,1'-cyclopentane]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of spiro[3H-1,3-benzoxazine-2,1'-cyclopentane]-4-one?
The IUPAC name of spiro[3H-1,3-benzoxazine-2,1'-cyclopentane]-4-one (CID 578159) is spiro[3H-1,3-benzoxazine-2,1'-cyclopentane]-4-one.
What is the SMILES notation for spiro[3H-1,3-benzoxazine-2,1'-cyclopentane]-4-one?
The canonical SMILES for spiro[3H-1,3-benzoxazine-2,1'-cyclopentane]-4-one is O=C1NC2(CCCC2)Oc2ccccc21.
What is the InChIKey of spiro[3H-1,3-benzoxazine-2,1'-cyclopentane]-4-one?
The InChIKey is BSPVYWBNGUTBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c14-11-9-5-1-2-6-10(9)15-12(13-11)7-3-4-8-12/h1-2,5-6H,3-4,7-8H2,(H,13,14).
What are the key properties of spiro[3H-1,3-benzoxazine-2,1'-cyclopentane]-4-one?
spiro[3H-1,3-benzoxazine-2,1'-cyclopentane]-4-one has a molecular weight of 203.24 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3H-1,3-benzoxazine-2,1'-cyclopentane]-4-one is sourced from PubChem (CID 578159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).