(2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one

C13H15NO3 — CID 146163495

IUPAC(2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one
SMILESCc1ccc([C@H](C[N+](=O)[O-])[C@@H]2CCC2=O)cc1
InChIInChI=1S/C13H15NO3/c1-9-2-4-10(5-3-9)12(8-14(16)17)11-6-7-13(11)15/h2-5,11-12H,6-8H2,1H3/t11-,12-/m0/s1
InChIKeyAAKFMVGLNXXMMU-RYUDHWBXSA-N
MW233.27 g/mol
LogP2.33
Rot. Bonds4

About (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one

(2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one (PubChem CID 146163495) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one
PubChem CID146163495
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one
SMILESCc1ccc([C@H](C[N+](=O)[O-])[C@@H]2CCC2=O)cc1
InChIInChI=1S/C13H15NO3/c1-9-2-4-10(5-3-9)12(8-14(16)17)11-6-7-13(11)15/h2-5,11-12H,6-8H2,1H3/t11-,12-/m0/s1
InChIKeyAAKFMVGLNXXMMU-RYUDHWBXSA-N
XLogP2.33
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.33
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-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one
CID 10444650
(2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one
CID 11594291
5-[1-(4-methylphenyl)-2-nitroethyl]-1,3-diazinane-2,4,6-trione
CID 132522237
2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one
CID 21245993
(3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one
CID 102515575
3-[(1S)-2-nitro-1-phenylethyl]oxan-4-one
CID 174227471
3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one
CID 44557188
cis-(2R,4R)-4-methyl-2-[(1S)-2-nitro-1-(2-nitrophenyl)ethyl]cyclohexan-1-one
CID 102414735
1-(4-methylphenyl)-2-nitroethanol
CID 11480820
(2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one
CID 102267074
1-(1,3-dinitrobutan-2-yl)-4-methylbenzene
CID 102516673
(2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one
CID 100981524

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one?
The IUPAC name of (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one (CID 146163495) is (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one.
What is the SMILES notation for (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one?
The canonical SMILES for (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one is Cc1ccc([C@H](C[N+](=O)[O-])[C@@H]2CCC2=O)cc1.
What is the InChIKey of (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one?
The InChIKey is AAKFMVGLNXXMMU-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-2-4-10(5-3-9)12(8-14(16)17)11-6-7-13(11)15/h2-5,11-12H,6-8H2,1H3/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one?
(2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one has a molecular weight of 233.27 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one is sourced from PubChem (CID 146163495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).