trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol

C12H15NO3 — CID 124512974

IUPACtrans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol
SMILESCC1(C)[C@@H](O)C[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO3/c1-12(2)10(7-11(12)14)8-3-5-9(6-4-8)13(15)16/h3-6,10-11,14H,7H2,1-2H3/t10-,11-/m0/s1
InChIKeyODRIPCLHMNNNND-QWRGUYRKSA-N
MW221.26 g/mol
LogP2.47
Rot. Bonds2

About trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol

trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol (PubChem CID 124512974) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol
PubChem CID124512974
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nametrans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol
SMILESCC1(C)[C@@H](O)C[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO3/c1-12(2)10(7-11(12)14)8-3-5-9(6-4-8)13(15)16/h3-6,10-11,14H,7H2,1-2H3/t10-,11-/m0/s1
InChIKeyODRIPCLHMNNNND-QWRGUYRKSA-N
XLogP2.47
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
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-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 81416095
2,2-dimethyl-3-(4-methylphenyl)cyclobutan-1-ol
CID 81416088
2-hydroxy-6-(4-nitrophenyl)cyclohexane-1,1-dicarbonitrile
CID 171475671
3-(4-ethylphenyl)-2,2-dimethylcyclobutan-1-ol
CID 81416562
2,2-dimethyl-3-(4-nitrophenyl)-N-propylcyclobutan-1-amine
CID 81416896
2,2-dimethyl-3-[2-(4-nitrophenyl)ethylamino]cyclobutan-1-ol
CID 112633872
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 4111258
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
3-(4-nitrophenyl)spiro[3.3]heptane
CID 175862298
6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 13416112

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol?
The IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol (CID 124512974) is trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol.
What is the SMILES notation for trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol?
The canonical SMILES for trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol is CC1(C)[C@@H](O)C[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol?
The InChIKey is ODRIPCLHMNNNND-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2)10(7-11(12)14)8-3-5-9(6-4-8)13(15)16/h3-6,10-11,14H,7H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol?
trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol has a molecular weight of 221.26 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol is sourced from PubChem (CID 124512974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).