(2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one

C11H11NO4 — CID 11276065

IUPAC(2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
SMILESO=C1CC[C@H]1[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO4/c13-10-6-5-9(10)11(14)7-1-3-8(4-2-7)12(15)16/h1-4,9,11,14H,5-6H2/t9-,11+/m1/s1
InChIKeyMUGCRBQKEJGGEI-KOLCDFICSA-N
MW221.21 g/mol
LogP1.61
Rot. Bonds3

About (2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one

(2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one (PubChem CID 11276065) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one.

Molecular Properties

Compound Name(2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
PubChem CID11276065
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
SMILESO=C1CC[C@H]1[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO4/c13-10-6-5-9(10)11(14)7-1-3-8(4-2-7)12(15)16/h1-4,9,11,14H,5-6H2/t9-,11+/m1/s1
InChIKeyMUGCRBQKEJGGEI-KOLCDFICSA-N
XLogP1.61
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11195383
(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11615750
4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11493232
trans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one
CID 132545037
(3R,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one
CID 101194916
6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one
CID 102295657
(3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one
CID 101338374
(4-nitrophenyl)-piperidin-2-ylmethanol
CID 68538159
bis(4-nitrophenyl)methanol
CID 12768612
2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 10956386
(4R)-4-[(R)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one
CID 121224381
cis-(2S,3S)-3-(4-chlorophenyl)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 139190935

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one?
The IUPAC name of (2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one (CID 11276065) is (2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one.
What is the SMILES notation for (2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one?
The canonical SMILES for (2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one is O=C1CC[C@H]1[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one?
The InChIKey is MUGCRBQKEJGGEI-KOLCDFICSA-N. The full InChI is InChI=1S/C11H11NO4/c13-10-6-5-9(10)11(14)7-1-3-8(4-2-7)12(15)16/h1-4,9,11,14H,5-6H2/t9-,11+/m1/s1.
What are the key properties of (2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one?
(2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one has a molecular weight of 221.21 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one is sourced from PubChem (CID 11276065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).