(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-spiro[2.2]pentan-2-ylmethanone

C16H19NO2 — CID 128861364

IUPAC(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-spiro[2.2]pentan-2-ylmethanone
SMILESCC1(C)CN(C(=O)C2CC23CC3)c2ccccc2O1
InChIInChI=1S/C16H19NO2/c1-15(2)10-17(12-5-3-4-6-13(12)19-15)14(18)11-9-16(11)7-8-16/h3-6,11H,7-10H2,1-2H3
InChIKeyXQKVVIUPFHJPTA-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.99
Rot. Bonds1

About (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-spiro[2.2]pentan-2-ylmethanone

(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-spiro[2.2]pentan-2-ylmethanone (PubChem CID 128861364) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-spiro[2.2]pentan-2-ylmethanone.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-spiro[2.2]pentan-2-ylmethanone
PubChem CID128861364
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-spiro[2.2]pentan-2-ylmethanone
SMILESCC1(C)CN(C(=O)C2CC23CC3)c2ccccc2O1
InChIInChI=1S/C16H19NO2/c1-15(2)10-17(12-5-3-4-6-13(12)19-15)14(18)11-9-16(11)7-8-16/h3-6,11H,7-10H2,1-2H3
InChIKeyXQKVVIUPFHJPTA-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopentyl-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methanone
CID 167969671
(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-spiro[2.5]octan-6-ylmethanone
CID 166350560
(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-(2-fluorocyclopropyl)methanone
CID 167790059
[3-(cyclopropylmethyl)cyclobutyl]-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methanone
CID 166350559
3-cyclopropyl-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propan-1-one
CID 166227152
4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one
CID 166389612
2-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-N,N-dimethylacetamide
CID 167943287
(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone
CID 127907878
1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
CID 82340291
3,4-dihydro-2H-chromen-3-yl-[2,2-dimethyl-6-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]methanone
CID 166272779
(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 126780431
2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid
CID 19780143

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-spiro[2.2]pentan-2-ylmethanone?
The IUPAC name of (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-spiro[2.2]pentan-2-ylmethanone (CID 128861364) is (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-spiro[2.2]pentan-2-ylmethanone.
What is the SMILES notation for (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-spiro[2.2]pentan-2-ylmethanone?
The canonical SMILES for (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-spiro[2.2]pentan-2-ylmethanone is CC1(C)CN(C(=O)C2CC23CC3)c2ccccc2O1.
What is the InChIKey of (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-spiro[2.2]pentan-2-ylmethanone?
The InChIKey is XQKVVIUPFHJPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-15(2)10-17(12-5-3-4-6-13(12)19-15)14(18)11-9-16(11)7-8-16/h3-6,11H,7-10H2,1-2H3.
What are the key properties of (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-spiro[2.2]pentan-2-ylmethanone?
(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-spiro[2.2]pentan-2-ylmethanone has a molecular weight of 257.33 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-spiro[2.2]pentan-2-ylmethanone is sourced from PubChem (CID 128861364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).