[(1S,2R,3S)-5-methylidene-2-(4-methylphenyl)-3-nitrocyclopentyl]-phenylmethanone

C20H19NO3 — CID 162405889

IUPAC[(1S,2R,3S)-5-methylidene-2-(4-methylphenyl)-3-nitrocyclopentyl]-phenylmethanone
SMILESC=C1C[C@H]([N+](=O)[O-])[C@@H](c2ccc(C)cc2)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C20H19NO3/c1-13-8-10-15(11-9-13)19-17(21(23)24)12-14(2)18(19)20(22)16-6-4-3-5-7-16/h3-11,17-19H,2,12H2,1H3/t17-,18+,19+/m0/s1
InChIKeyCPPOULOSTHKQQP-IPMKNSEASA-N
MW321.38 g/mol
LogP4.18
Rot. Bonds4

About [(1S,2R,3S)-5-methylidene-2-(4-methylphenyl)-3-nitrocyclopentyl]-phenylmethanone

[(1S,2R,3S)-5-methylidene-2-(4-methylphenyl)-3-nitrocyclopentyl]-phenylmethanone (PubChem CID 162405889) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is [(1S,2R,3S)-5-methylidene-2-(4-methylphenyl)-3-nitrocyclopentyl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,2R,3S)-5-methylidene-2-(4-methylphenyl)-3-nitrocyclopentyl]-phenylmethanone
PubChem CID162405889
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name[(1S,2R,3S)-5-methylidene-2-(4-methylphenyl)-3-nitrocyclopentyl]-phenylmethanone
SMILESC=C1C[C@H]([N+](=O)[O-])[C@@H](c2ccc(C)cc2)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C20H19NO3/c1-13-8-10-15(11-9-13)19-17(21(23)24)12-14(2)18(19)20(22)16-6-4-3-5-7-16/h3-11,17-19H,2,12H2,1H3/t17-,18+,19+/m0/s1
InChIKeyCPPOULOSTHKQQP-IPMKNSEASA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R)-2-benzoyl-3-(4-methylphenyl)cyclopropyl]-phenylmethanone
CID 102521707
(2S,3S,4S,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one
CID 124756410
(2S,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one
CID 98124957
(2R,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one
CID 98124958
[(1S,2R,4S,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-phenylcyclopentyl]-phenylmethanone
CID 11476370
[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
CID 12031052
(4-nitro-3,5-diphenylpyrrolidin-2-yl)-phenylmethanone
CID 164666937
4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 70864332
[(1S,2R,5S,6R)-6-(3-bromophenyl)-2-hydroxy-2-methyl-5-nitrocyclohexyl]-phenylmethanone
CID 122399534
(2R,3S)-2-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydroquinoline
CID 102344655
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate
CID 102336746

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-5-methylidene-2-(4-methylphenyl)-3-nitrocyclopentyl]-phenylmethanone?
The IUPAC name of [(1S,2R,3S)-5-methylidene-2-(4-methylphenyl)-3-nitrocyclopentyl]-phenylmethanone (CID 162405889) is [(1S,2R,3S)-5-methylidene-2-(4-methylphenyl)-3-nitrocyclopentyl]-phenylmethanone.
What is the SMILES notation for [(1S,2R,3S)-5-methylidene-2-(4-methylphenyl)-3-nitrocyclopentyl]-phenylmethanone?
The canonical SMILES for [(1S,2R,3S)-5-methylidene-2-(4-methylphenyl)-3-nitrocyclopentyl]-phenylmethanone is C=C1C[C@H]([N+](=O)[O-])[C@@H](c2ccc(C)cc2)[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,3S)-5-methylidene-2-(4-methylphenyl)-3-nitrocyclopentyl]-phenylmethanone?
The InChIKey is CPPOULOSTHKQQP-IPMKNSEASA-N. The full InChI is InChI=1S/C20H19NO3/c1-13-8-10-15(11-9-13)19-17(21(23)24)12-14(2)18(19)20(22)16-6-4-3-5-7-16/h3-11,17-19H,2,12H2,1H3/t17-,18+,19+/m0/s1.
What are the key properties of [(1S,2R,3S)-5-methylidene-2-(4-methylphenyl)-3-nitrocyclopentyl]-phenylmethanone?
[(1S,2R,3S)-5-methylidene-2-(4-methylphenyl)-3-nitrocyclopentyl]-phenylmethanone has a molecular weight of 321.38 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-5-methylidene-2-(4-methylphenyl)-3-nitrocyclopentyl]-phenylmethanone is sourced from PubChem (CID 162405889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).