(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one

C20H21NO4 — CID 71422179

IUPAC(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H21NO4/c22-20-12-5-4-11-18(20)19(14-21(23)24)15-7-6-10-17(13-15)25-16-8-2-1-3-9-16/h1-3,6-10,13,18-19H,4-5,11-12,14H2/t18-,19-/m0/s1
InChIKeyQHQWTZDUBUHROT-OALUTQOASA-N
MW339.39 g/mol
LogP4.60
Rot. Bonds6

About (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one

(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one (PubChem CID 71422179) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one
PubChem CID71422179
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H21NO4/c22-20-12-5-4-11-18(20)19(14-21(23)24)15-7-6-10-17(13-15)25-16-8-2-1-3-9-16/h1-3,6-10,13,18-19H,4-5,11-12,14H2/t18-,19-/m0/s1
InChIKeyQHQWTZDUBUHROT-OALUTQOASA-N
XLogP4.60
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.60
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one (CID 71422179) is (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one is O=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one?
The InChIKey is QHQWTZDUBUHROT-OALUTQOASA-N. The full InChI is InChI=1S/C20H21NO4/c22-20-12-5-4-11-18(20)19(14-21(23)24)15-7-6-10-17(13-15)25-16-8-2-1-3-9-16/h1-3,6-10,13,18-19H,4-5,11-12,14H2/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one?
(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one has a molecular weight of 339.39 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one is sourced from PubChem (CID 71422179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).