(1R,2E,4E,5S)-8-methyl-2,4-bis[(4-nitrophenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one

C22H19N3O5 — CID 25198631

IUPAC(1R,2E,4E,5S)-8-methyl-2,4-bis[(4-nitrophenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1[C@@H]2CC[C@H]1/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)/C2=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19N3O5/c1-23-20-10-11-21(23)19(13-15-4-8-17(9-5-15)25(29)30)22(26)18(20)12-14-2-6-16(7-3-14)24(27)28/h2-9,12-13,20-21H,10-11H2,1H3/b18-12+,19-13+/t20-,21+
InChIKeyMXGMMFCSROVAHU-LZIHZRPDSA-N
MW405.41 g/mol
LogP4.02
Rot. Bonds4

About (1R,2E,4E,5S)-8-methyl-2,4-bis[(4-nitrophenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one

(1R,2E,4E,5S)-8-methyl-2,4-bis[(4-nitrophenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 25198631) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is (1R,2E,4E,5S)-8-methyl-2,4-bis[(4-nitrophenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,2E,4E,5S)-8-methyl-2,4-bis[(4-nitrophenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID25198631
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name(1R,2E,4E,5S)-8-methyl-2,4-bis[(4-nitrophenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1[C@@H]2CC[C@H]1/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)/C2=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19N3O5/c1-23-20-10-11-21(23)19(13-15-4-8-17(9-5-15)25(29)30)22(26)18(20)12-14-2-6-16(7-3-14)24(27)28/h2-9,12-13,20-21H,10-11H2,1H3/b18-12+,19-13+/t20-,21+
InChIKeyMXGMMFCSROVAHU-LZIHZRPDSA-N
XLogP4.02
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(2S,3E,5E)-2-methyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 167344976
3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 3625549
(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione
CID 6176725
(2Z,4Z)-8-methyl-2,4-bis[(1-methylpyrrol-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one
CID 11841689
1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 123323719
(3E,5E)-1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 129085544
(1S,2E,4E,5S)-2,4-bis[(2-fluorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 98185561
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one
CID 2256017
(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
CID 6368502
ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate
CID 75946127
(2Z)-2-[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 119054547
(2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 54600271

Frequently Asked Questions

What is the IUPAC name of (1R,2E,4E,5S)-8-methyl-2,4-bis[(4-nitrophenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,2E,4E,5S)-8-methyl-2,4-bis[(4-nitrophenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one (CID 25198631) is (1R,2E,4E,5S)-8-methyl-2,4-bis[(4-nitrophenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,2E,4E,5S)-8-methyl-2,4-bis[(4-nitrophenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,2E,4E,5S)-8-methyl-2,4-bis[(4-nitrophenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one is CN1[C@@H]2CC[C@H]1/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)/C2=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R,2E,4E,5S)-8-methyl-2,4-bis[(4-nitrophenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is MXGMMFCSROVAHU-LZIHZRPDSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-23-20-10-11-21(23)19(13-15-4-8-17(9-5-15)25(29)30)22(26)18(20)12-14-2-6-16(7-3-14)24(27)28/h2-9,12-13,20-21H,10-11H2,1H3/b18-12+,19-13+/t20-,21+.
What are the key properties of (1R,2E,4E,5S)-8-methyl-2,4-bis[(4-nitrophenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one?
(1R,2E,4E,5S)-8-methyl-2,4-bis[(4-nitrophenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 405.41 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,4E,5S)-8-methyl-2,4-bis[(4-nitrophenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 25198631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).