1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidin-1-ium]-4-one

C14H19N2O2+ — CID 6925492

IUPAC1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidin-1-ium]-4-one
SMILESCC[NH+]1CCC2(CC1)NC(=O)c1ccccc1O2
InChIInChI=1S/C14H18N2O2/c1-2-16-9-7-14(8-10-16)15-13(17)11-5-3-4-6-12(11)18-14/h3-6H,2,7-10H2,1H3,(H,15,17)/p+1
InChIKeyCNRRVOZJQGQCND-UHFFFAOYSA-O
MW247.32 g/mol
LogP0.20
Rot. Bonds1

About 1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidin-1-ium]-4-one

1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidin-1-ium]-4-one (PubChem CID 6925492) has the molecular formula C14H19N2O2+ and a molecular weight of 247.32 g/mol. Its IUPAC name is 1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidin-1-ium]-4-one.

Molecular Properties

Compound Name1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidin-1-ium]-4-one
PubChem CID6925492
Molecular FormulaC14H19N2O2+
Molecular Weight247.32 g/mol
Exact Mass247.14
IUPAC Name1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidin-1-ium]-4-one
SMILESCC[NH+]1CCC2(CC1)NC(=O)c1ccccc1O2
InChIInChI=1S/C14H18N2O2/c1-2-16-9-7-14(8-10-16)15-13(17)11-5-3-4-6-12(11)18-14/h3-6H,2,7-10H2,1H3,(H,15,17)/p+1
InChIKeyCNRRVOZJQGQCND-UHFFFAOYSA-O
XLogP0.20
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 652743
1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 20954795
4'-tert-butylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 599923
1'-(2-methylpropanoyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 53016592
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 95792941
1'-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 16669352
(2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one
CID 684178
1'-[(4-methylphenyl)methyl]spiro[3H-1,3-benzoxazine-2,3'-azetidine]-4-one
CID 134795302
N-[4-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)sulfonylphenyl]propanamide
CID 20954810
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 95799880
1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one
CID 134798812
1'-(quinolin-8-ylmethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 126470315

Frequently Asked Questions

What is the IUPAC name of 1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidin-1-ium]-4-one?
The IUPAC name of 1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidin-1-ium]-4-one (CID 6925492) is 1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidin-1-ium]-4-one.
What is the SMILES notation for 1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidin-1-ium]-4-one?
The canonical SMILES for 1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidin-1-ium]-4-one is CC[NH+]1CCC2(CC1)NC(=O)c1ccccc1O2.
What is the InChIKey of 1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidin-1-ium]-4-one?
The InChIKey is CNRRVOZJQGQCND-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18N2O2/c1-2-16-9-7-14(8-10-16)15-13(17)11-5-3-4-6-12(11)18-14/h3-6H,2,7-10H2,1H3,(H,15,17)/p+1.
What are the key properties of 1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidin-1-ium]-4-one?
1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidin-1-ium]-4-one has a molecular weight of 247.32 g/mol, XLogP of 0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidin-1-ium]-4-one is sourced from PubChem (CID 6925492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).