(3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one

C20H17N3O5 — CID 5468197

IUPAC(3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
SMILESCN1C/C(=C\c2ccccc2[N+](=O)[O-])C(=O)/C(=C/c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C20H17N3O5/c1-21-12-16(10-14-6-2-4-8-18(14)22(25)26)20(24)17(13-21)11-15-7-3-5-9-19(15)23(27)28/h2-11H,12-13H2,1H3/b16-10+,17-11+
InChIKeyBHUSMMHAJOOVIE-OTYYAQKOSA-N
MW379.37 g/mol
LogP3.48
Rot. Bonds4

About (3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one

(3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one (PubChem CID 5468197) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is (3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
PubChem CID5468197
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name(3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
SMILESCN1C/C(=C\c2ccccc2[N+](=O)[O-])C(=O)/C(=C/c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C20H17N3O5/c1-21-12-16(10-14-6-2-4-8-18(14)22(25)26)20(24)17(13-21)11-15-7-3-5-9-19(15)23(27)28/h2-11H,12-13H2,1H3/b16-10+,17-11+
InChIKeyBHUSMMHAJOOVIE-OTYYAQKOSA-N
XLogP3.48
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.48
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

2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 577023
(3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 89154568
3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one
CID 1109367
(3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one
CID 2427470
10-[(2-nitrophenyl)methylidene]anthracen-9-one
CID 23740719
(2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one
CID 177442895
(2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 46865540
(2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one
CID 15618567
(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 2449547
(3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione
CID 6533590
2-[(2-nitrophenyl)methylidene]indene-1,3-dione
CID 616194
(3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 60583416

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one (CID 5468197) is (3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one is CN1C/C(=C\c2ccccc2[N+](=O)[O-])C(=O)/C(=C/c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of (3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one?
The InChIKey is BHUSMMHAJOOVIE-OTYYAQKOSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-21-12-16(10-14-6-2-4-8-18(14)22(25)26)20(24)17(13-21)11-15-7-3-5-9-19(15)23(27)28/h2-11H,12-13H2,1H3/b16-10+,17-11+.
What are the key properties of (3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one?
(3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one has a molecular weight of 379.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 5468197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).