trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one

C18H15Cl2NO3 — CID 132570421

IUPACtrans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one
SMILESO=C1C[C@@H](c2ccc(Cl)cc2)C([N+](=O)[O-])[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H15Cl2NO3/c19-13-5-1-11(2-6-13)16-9-15(22)10-17(18(16)21(23)24)12-3-7-14(20)8-4-12/h1-8,16-18H,9-10H2/t16-,17-/m0/s1
InChIKeyAUFFRQRLBVQAOX-IRXDYDNUSA-N
MW364.23 g/mol
LogP4.87
Rot. Bonds3

About trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one

trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one (PubChem CID 132570421) has the molecular formula C18H15Cl2NO3 and a molecular weight of 364.23 g/mol. Its IUPAC name is trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one
PubChem CID132570421
Molecular FormulaC18H15Cl2NO3
Molecular Weight364.23 g/mol
Exact Mass363.04
IUPAC Nametrans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one
SMILESO=C1C[C@@H](c2ccc(Cl)cc2)C([N+](=O)[O-])[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H15Cl2NO3/c19-13-5-1-11(2-6-13)16-9-15(22)10-17(18(16)21(23)24)12-3-7-14(20)8-4-12/h1-8,16-18H,9-10H2/t16-,17-/m0/s1
InChIKeyAUFFRQRLBVQAOX-IRXDYDNUSA-N
XLogP4.87
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 54.87
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)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one
CID 132918845
(3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-amine
CID 90167505
(3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one
CID 139048530
trans-(1R,2S)-2-(4-chlorophenyl)cyclopropan-1-amine
CID 39236206
cis-(2S,3S)-3-(4-chlorophenyl)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 139190935
(3R,4S)-3-(4-chlorophenyl)-1-(2-methoxyethyl)-4-nitropyrrolidine
CID 118128480
(2R,4R,5R)-4-(4-chlorophenyl)-2-methyl-5-nitrooxan-2-ol
CID 51041415
trans-(3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-one
CID 10858042
(1R,8R)-1-(4-chlorophenyl)-2,6,7,8-tetrahydro-1H-pyrrolizine-3,5-dione
CID 70409991
3-(4-chlorophenyl)-2-nitro-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 3369894
(3R,4R,5R)-3-naphthalen-1-yl-4-nitro-5-thiophen-2-ylcyclohexan-1-one
CID 11163959

Frequently Asked Questions

What is the IUPAC name of trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one?
The IUPAC name of trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one (CID 132570421) is trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one.
What is the SMILES notation for trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one?
The canonical SMILES for trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one is O=C1C[C@@H](c2ccc(Cl)cc2)C([N+](=O)[O-])[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one?
The InChIKey is AUFFRQRLBVQAOX-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H15Cl2NO3/c19-13-5-1-11(2-6-13)16-9-15(22)10-17(18(16)21(23)24)12-3-7-14(20)8-4-12/h1-8,16-18H,9-10H2/t16-,17-/m0/s1.
What are the key properties of trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one?
trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one has a molecular weight of 364.23 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one is sourced from PubChem (CID 132570421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).