(2S)-2-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]cyclohexan-1-one

C14H16ClNO3 — CID 11173578

IUPAC(2S)-2-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO3/c15-11-7-5-10(6-8-11)13(9-16(18)19)12-3-1-2-4-14(12)17/h5-8,12-13H,1-4,9H2/t12-,13-/m0/s1
InChIKeyQIVDWZOPTYQWQB-STQMWFEESA-N
MW281.74 g/mol
LogP3.46
Rot. Bonds4

About (2S)-2-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]cyclohexan-1-one

(2S)-2-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]cyclohexan-1-one (PubChem CID 11173578) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]cyclohexan-1-one
PubChem CID11173578
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name(2S)-2-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO3/c15-11-7-5-10(6-8-11)13(9-16(18)19)12-3-1-2-4-14(12)17/h5-8,12-13H,1-4,9H2/t12-,13-/m0/s1
InChIKeyQIVDWZOPTYQWQB-STQMWFEESA-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'}

Analyze (2S)-2-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Chlorophenyl)-4-nitro-1-phenylbutan-2-one
CID 118709480
1-(4-Chlorophenyl)-3-nitropropan-1-one
CID 12371343
2-(4-Chlorophenyl)-3-nitropropanamide
CID 118709475
1-(4-Chlorophenyl)-2-nitroethanone
CID 230470
(2S)-2-[(1R)-2-nitro-1-phenylethyl]cyclohexan-1-one
CID 822401
(2S)-2-[(1R)-2-fluoro-2-nitro-1-phenylethyl]cyclohexan-1-one
CID 177643998
(2S)-2-[1-(4-Fluorophenyl)-2-nitroethyl]cyclohexan-1-one
CID 53381063
5-Nitro-4-phenylpentan-2-one
CID 311840
3-(4-Chlorophenyl)-4-nitro-1-phenylbutan-1-one
CID 2824720
(4R)-5-nitro-4-phenylpentan-2-one
CID 6991252
(3R)-3-(4-chlorophenyl)-4-nitro-1-phenylbutan-1-one
CID 7038695
(S)-3-(1-(3-Chloro-4-fluorophenyl)-2-nitroethyl)pentane-2,4-dione
CID 72836798

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]cyclohexan-1-one (CID 11173578) is (2S)-2-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]cyclohexan-1-one is O=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]cyclohexan-1-one?
The InChIKey is QIVDWZOPTYQWQB-STQMWFEESA-N. The full InChI is InChI=1S/C14H16ClNO3/c15-11-7-5-10(6-8-11)13(9-16(18)19)12-3-1-2-4-14(12)17/h5-8,12-13H,1-4,9H2/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]cyclohexan-1-one?
(2S)-2-[(1R)-1-(4-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-(4-chlorophenyl)-2-nitroethyl]cyclohexan-1-one is sourced from PubChem (CID 11173578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).