(3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one

C20H19NO3 — CID 132918845

IUPAC(3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one
SMILESO=C1C[C@@H](/C=C/c2ccccc2)[C@@H]([N+](=O)[O-])[C@H](c2ccccc2)C1
InChIInChI=1S/C20H19NO3/c22-18-13-17(12-11-15-7-3-1-4-8-15)20(21(23)24)19(14-18)16-9-5-2-6-10-16/h1-12,17,19-20H,13-14H2/b12-11+/t17-,19+,20-/m1/s1
InChIKeyFPOONURZBSCWCB-YNBUQLHZSA-N
MW321.38 g/mol
LogP4.11
Rot. Bonds4

About (3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one

(3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one (PubChem CID 132918845) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one.

Molecular Properties

Compound Name(3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one
PubChem CID132918845
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one
SMILESO=C1C[C@@H](/C=C/c2ccccc2)[C@@H]([N+](=O)[O-])[C@H](c2ccccc2)C1
InChIInChI=1S/C20H19NO3/c22-18-13-17(12-11-15-7-3-1-4-8-15)20(21(23)24)19(14-18)16-9-5-2-6-10-16/h1-12,17,19-20H,13-14H2/b12-11+/t17-,19+,20-/m1/s1
InChIKeyFPOONURZBSCWCB-YNBUQLHZSA-N
XLogP4.11
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.11
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

(3S,4R,5S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one
CID 139048529
(3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one
CID 139048530
trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one
CID 132570421
(5R,6S,7R)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one
CID 102440730
(5S,6R,7S)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one
CID 102440731
3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one
CID 67249684
2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037
2-[(E)-2-phenylethenyl]cyclopropan-1-amine
CID 122640920
[(E)-2-nitroethenyl]benzene
CID 5284459
2-nitroethenylbenzene
CID 7626
2-[(E)-2-phenylethenyl]cyclopropan-1-amine;hydrochloride
CID 122640919
1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane
CID 154135688

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one?
The IUPAC name of (3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one (CID 132918845) is (3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one.
What is the SMILES notation for (3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one?
The canonical SMILES for (3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one is O=C1C[C@@H](/C=C/c2ccccc2)[C@@H]([N+](=O)[O-])[C@H](c2ccccc2)C1.
What is the InChIKey of (3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one?
The InChIKey is FPOONURZBSCWCB-YNBUQLHZSA-N. The full InChI is InChI=1S/C20H19NO3/c22-18-13-17(12-11-15-7-3-1-4-8-15)20(21(23)24)19(14-18)16-9-5-2-6-10-16/h1-12,17,19-20H,13-14H2/b12-11+/t17-,19+,20-/m1/s1.
What are the key properties of (3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one?
(3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one has a molecular weight of 321.38 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one is sourced from PubChem (CID 132918845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).