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

C19H15N3O5 — CID 89154568

IUPAC(3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
SMILESO=C1/C(=C\c2ccccc2[N+](=O)[O-])CNC/C1=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H15N3O5/c23-19-15(9-13-5-1-3-7-17(13)21(24)25)11-20-12-16(19)10-14-6-2-4-8-18(14)22(26)27/h1-10,20H,11-12H2/b15-9-,16-10+
InChIKeyYACSEYUCBSJOIQ-CKOAPEAFSA-N
MW365.35 g/mol
LogP3.14
Rot. Bonds4

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

(3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one (PubChem CID 89154568) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
PubChem CID89154568
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC Name(3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
SMILESO=C1/C(=C\c2ccccc2[N+](=O)[O-])CNC/C1=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H15N3O5/c23-19-15(9-13-5-1-3-7-17(13)21(24)25)11-20-12-16(19)10-14-6-2-4-8-18(14)22(26)27/h1-10,20H,11-12H2/b15-9-,16-10+
InChIKeyYACSEYUCBSJOIQ-CKOAPEAFSA-N
XLogP3.14
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
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
(3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 5468197
(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
(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
10-[(2-nitrophenyl)methylidene]anthracen-9-one
CID 23740719
(2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one
CID 15618567
(3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 60583416
(3Z,5E)-3,5-bis(naphthalen-1-ylmethylidene)piperidin-4-one
CID 102319550
(3Z,5E)-3,5-bis[[2-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 67867595

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one?
The IUPAC name of (3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one (CID 89154568) is (3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one is O=C1/C(=C\c2ccccc2[N+](=O)[O-])CNC/C1=C\c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one?
The InChIKey is YACSEYUCBSJOIQ-CKOAPEAFSA-N. The full InChI is InChI=1S/C19H15N3O5/c23-19-15(9-13-5-1-3-7-17(13)21(24)25)11-20-12-16(19)10-14-6-2-4-8-18(14)22(26)27/h1-10,20H,11-12H2/b15-9-,16-10+.
What are the key properties of (3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one?
(3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one has a molecular weight of 365.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 89154568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).