(3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one

C19H18N2O3 — CID 110537492

IUPAC(3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one
SMILESO=C1CCN(Cc2ccccc2)C/C1=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O3/c22-19-10-11-20(13-15-6-2-1-3-7-15)14-17(19)12-16-8-4-5-9-18(16)21(23)24/h1-9,12H,10-11,13-14H2/b17-12+
InChIKeyQUOZFKDSBMTMRN-SFQUDFHCSA-N
MW322.36 g/mol
LogP3.45
Rot. Bonds4

About (3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one

(3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one (PubChem CID 110537492) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one
PubChem CID110537492
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one
SMILESO=C1CCN(Cc2ccccc2)C/C1=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O3/c22-19-10-11-20(13-15-6-2-1-3-7-15)14-17(19)12-16-8-4-5-9-18(16)21(23)24/h1-9,12H,10-11,13-14H2/b17-12+
InChIKeyQUOZFKDSBMTMRN-SFQUDFHCSA-N
XLogP3.45
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one
CID 177442895
(3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one
CID 110538840
2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 577023
(3Z)-1-benzyl-3-(dimethylaminomethylidene)piperidin-4-one
CID 28742102
(3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 5468197
(3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 89154568
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
(3E)-1-benzyl-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]piperidin-4-one
CID 110532203
(3Z,4E)-1-benzyl-3,4-di(ethylidene)piperidine
CID 10911293
(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
1-benzyl-3-(2-nitrophenyl)pyrrolidine
CID 23087338

Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one (CID 110537492) is (3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one is O=C1CCN(Cc2ccccc2)C/C1=C\c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one?
The InChIKey is QUOZFKDSBMTMRN-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-19-10-11-20(13-15-6-2-1-3-7-15)14-17(19)12-16-8-4-5-9-18(16)21(23)24/h1-9,12H,10-11,13-14H2/b17-12+.
What are the key properties of (3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one?
(3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one has a molecular weight of 322.36 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 110537492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).