2-bromo-N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide

C21H19BrClN3O4 — CID 56683614

IUPAC2-bromo-N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(N/C(C(=O)N1CCCCC1)=C(\Cl)c1ccccc1)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C21H19BrClN3O4/c22-17-13-15(26(29)30)9-10-16(17)20(27)24-19(18(23)14-7-3-1-4-8-14)21(28)25-11-5-2-6-12-25/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,24,27)/b19-18-
InChIKeyLCKDCKALURNYSE-HNENSFHCSA-N
MW492.76 g/mol
LogP4.71
Rot. Bonds5

About 2-bromo-N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide

2-bromo-N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 56683614) has the molecular formula C21H19BrClN3O4 and a molecular weight of 492.76 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
PubChem CID56683614
Molecular FormulaC21H19BrClN3O4
Molecular Weight492.76 g/mol
Exact Mass491.02
IUPAC Name2-bromo-N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(N/C(C(=O)N1CCCCC1)=C(\Cl)c1ccccc1)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C21H19BrClN3O4/c22-17-13-15(26(29)30)9-10-16(17)20(27)24-19(18(23)14-7-3-1-4-8-14)21(28)25-11-5-2-6-12-25/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,24,27)/b19-18-
InChIKeyLCKDCKALURNYSE-HNENSFHCSA-N
XLogP4.71
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.76
LogP ≤ 54.71
H-Bond Donors ≤ 51
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

N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitro-2-(trifluoromethyl)benzamide
CID 56673650
N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3002807
N-[(Z)-1-chloro-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 56659821
N-[(Z)-1-chloro-1-(4-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 56676967
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 5440631
N-[(Z)-1-[4-[(Z)-2-benzamido-1-bromo-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]-1-bromo-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 156597761
1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349870
3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 2921601
N'-benzoyl-2-bromo-4-nitro-N-(4-nitrophenyl)benzohydrazide
CID 4046814
2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2245671
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
N'-benzoyl-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9279009

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-bromo-N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide (CID 56683614) is 2-bromo-N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-bromo-N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide is O=C(N/C(C(=O)N1CCCCC1)=C(\Cl)c1ccccc1)c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
The InChIKey is LCKDCKALURNYSE-HNENSFHCSA-N. The full InChI is InChI=1S/C21H19BrClN3O4/c22-17-13-15(26(29)30)9-10-16(17)20(27)24-19(18(23)14-7-3-1-4-8-14)21(28)25-11-5-2-6-12-25/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,24,27)/b19-18-.
What are the key properties of 2-bromo-N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide?
2-bromo-N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 492.76 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 56683614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).