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

C15H19NO4 — CID 11594291

IUPAC(2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one
SMILESCOc1ccc([C@H](C[N+](=O)[O-])[C@@H]2CCCCC2=O)cc1
InChIInChI=1S/C15H19NO4/c1-20-12-8-6-11(7-9-12)14(10-16(18)19)13-4-2-3-5-15(13)17/h6-9,13-14H,2-5,10H2,1H3/t13-,14-/m0/s1
InChIKeyFYWYIIZOPMFOGB-KBPBESRZSA-N
MW277.32 g/mol
LogP2.81
Rot. Bonds5

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

(2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one (PubChem CID 11594291) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one
PubChem CID11594291
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one
SMILESCOc1ccc([C@H](C[N+](=O)[O-])[C@@H]2CCCCC2=O)cc1
InChIInChI=1S/C15H19NO4/c1-20-12-8-6-11(7-9-12)14(10-16(18)19)13-4-2-3-5-15(13)17/h6-9,13-14H,2-5,10H2,1H3/t13-,14-/m0/s1
InChIKeyFYWYIIZOPMFOGB-KBPBESRZSA-N
XLogP2.81
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
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

2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one
CID 21245993
2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one
CID 10444650
(2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one
CID 146163495
(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one
CID 71422179
(2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one
CID 100981524
(2R)-2-[(1R)-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
CID 867578
(2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one
CID 102267074
3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]oxolane
CID 75204300
(2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one
CID 101439579
dibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate
CID 102390284
(2S)-2-[(2S)-1-methoxy-3-nitropropan-2-yl]cyclohexan-1-one
CID 58991548
2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one
CID 134926686

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one (CID 11594291) is (2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one is COc1ccc([C@H](C[N+](=O)[O-])[C@@H]2CCCCC2=O)cc1.
What is the InChIKey of (2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one?
The InChIKey is FYWYIIZOPMFOGB-KBPBESRZSA-N. The full InChI is InChI=1S/C15H19NO4/c1-20-12-8-6-11(7-9-12)14(10-16(18)19)13-4-2-3-5-15(13)17/h6-9,13-14H,2-5,10H2,1H3/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one?
(2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one has a molecular weight of 277.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one is sourced from PubChem (CID 11594291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).