3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide

C21H20BrN3O4 — CID 2921601

IUPAC3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
SMILESO=C(NC(=Cc1cccc([N+](=O)[O-])c1)C(=O)N1CCCCC1)c1cccc(Br)c1
InChIInChI=1S/C21H20BrN3O4/c22-17-8-5-7-16(14-17)20(26)23-19(21(27)24-10-2-1-3-11-24)13-15-6-4-9-18(12-15)25(28)29/h4-9,12-14H,1-3,10-11H2,(H,23,26)
InChIKeyGGBYFRPYCSIYOU-UHFFFAOYSA-N
MW458.31 g/mol
LogP4.14
Rot. Bonds5

About 3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide

3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide (PubChem CID 2921601) has the molecular formula C21H20BrN3O4 and a molecular weight of 458.31 g/mol. Its IUPAC name is 3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
PubChem CID2921601
Molecular FormulaC21H20BrN3O4
Molecular Weight458.31 g/mol
Exact Mass457.06
IUPAC Name3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
SMILESO=C(NC(=Cc1cccc([N+](=O)[O-])c1)C(=O)N1CCCCC1)c1cccc(Br)c1
InChIInChI=1S/C21H20BrN3O4/c22-17-8-5-7-16(14-17)20(26)23-19(21(27)24-10-2-1-3-11-24)13-15-6-4-9-18(12-15)25(28)29/h4-9,12-14H,1-3,10-11H2,(H,23,26)
InChIKeyGGBYFRPYCSIYOU-UHFFFAOYSA-N
XLogP4.14
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 54.14
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

4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 2063516
N-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 1100517
N-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide
CID 46861054
N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide
CID 154607874
3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 2920718
2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2245671
3-bromo-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-en-2-yl]benzamide
CID 25424854
(E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate
CID 7478120
(E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate
CID 6961723
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 5440631
N-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 2191385
N-[1-(4-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3104315

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide (CID 2921601) is 3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide is O=C(NC(=Cc1cccc([N+](=O)[O-])c1)C(=O)N1CCCCC1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The InChIKey is GGBYFRPYCSIYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4/c22-17-8-5-7-16(14-17)20(26)23-19(21(27)24-10-2-1-3-11-24)13-15-6-4-9-18(12-15)25(28)29/h4-9,12-14H,1-3,10-11H2,(H,23,26).
What are the key properties of 3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide has a molecular weight of 458.31 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2921601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).