3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane

C14H19NO3 — CID 139990623

IUPAC3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane
SMILESCC(C)C1OC(c2ccc([N+](=O)[O-])cc2)C1(C)C
InChIInChI=1S/C14H19NO3/c1-9(2)12-14(3,4)13(18-12)10-5-7-11(8-6-10)15(16)17/h5-9,12-13H,1-4H3
InChIKeyBXJWJBIMGYSCCW-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.72
Rot. Bonds3

About 3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane

3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane (PubChem CID 139990623) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane.

Molecular Properties

Compound Name3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane
PubChem CID139990623
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane
SMILESCC(C)C1OC(c2ccc([N+](=O)[O-])cc2)C1(C)C
InChIInChI=1S/C14H19NO3/c1-9(2)12-14(3,4)13(18-12)10-5-7-11(8-6-10)15(16)17/h5-9,12-13H,1-4H3
InChIKeyBXJWJBIMGYSCCW-UHFFFAOYSA-N
XLogP3.72
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
[(2S,5R)-2,5-bis(4-nitrophenyl)-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a-yl]-tri(propan-2-yl)silane
CID 101227102
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 124512974
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091
(2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane
CID 23660249
1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene
CID 914874
ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 135069192
(1R,3R,4R,6R)-4-methyl-3-(4-nitrophenyl)-7-oxabicyclo[4.1.0]heptan-2-one
CID 56838601
3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane
CID 23278525
[(2S,3S)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl]-(4-methylphenyl)methanone
CID 139192082

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane?
The IUPAC name of 3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane (CID 139990623) is 3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane.
What is the SMILES notation for 3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane?
The canonical SMILES for 3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane is CC(C)C1OC(c2ccc([N+](=O)[O-])cc2)C1(C)C.
What is the InChIKey of 3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane?
The InChIKey is BXJWJBIMGYSCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(2)12-14(3,4)13(18-12)10-5-7-11(8-6-10)15(16)17/h5-9,12-13H,1-4H3.
What are the key properties of 3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane?
3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane has a molecular weight of 249.31 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane is sourced from PubChem (CID 139990623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).