(2S)-2-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]cyclohexan-1-one

C14H16ClNO3 — CID 11558233

IUPAC(2S)-2-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C14H16ClNO3/c15-13-7-3-1-5-10(13)12(9-16(18)19)11-6-2-4-8-14(11)17/h1,3,5,7,11-12H,2,4,6,8-9H2/t11-,12-/m0/s1
InChIKeyJLLKMXSFRAOQFZ-RYUDHWBXSA-N
MW281.74 g/mol
LogP3.46
Rot. Bonds4

About (2S)-2-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]cyclohexan-1-one

(2S)-2-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]cyclohexan-1-one (PubChem CID 11558233) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]cyclohexan-1-one
PubChem CID11558233
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name(2S)-2-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C14H16ClNO3/c15-13-7-3-1-5-10(13)12(9-16(18)19)11-6-2-4-8-14(11)17/h1,3,5,7,11-12H,2,4,6,8-9H2/t11-,12-/m0/s1
InChIKeyJLLKMXSFRAOQFZ-RYUDHWBXSA-N
XLogP3.46
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]cyclohexan-1-one (CID 11558233) is (2S)-2-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]cyclohexan-1-one is O=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])c1ccccc1Cl.
What is the InChIKey of (2S)-2-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]cyclohexan-1-one?
The InChIKey is JLLKMXSFRAOQFZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H16ClNO3/c15-13-7-3-1-5-10(13)12(9-16(18)19)11-6-2-4-8-14(11)17/h1,3,5,7,11-12H,2,4,6,8-9H2/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]cyclohexan-1-one?
(2S)-2-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]cyclohexan-1-one has a molecular weight of 281.74 g/mol, XLogP of 3.46, 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-(2-chlorophenyl)-2-nitroethyl]cyclohexan-1-one is sourced from PubChem (CID 11558233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).