N-[2-(4-bromophenyl)-2-oxoethyl]-N-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzamide

C19H14BrN3O6 — CID 17259231

IUPACN-[2-(4-bromophenyl)-2-oxoethyl]-N-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzamide
SMILESO=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)CCC1=O)c1ccc(Br)cc1
InChIInChI=1S/C19H14BrN3O6/c20-14-6-4-12(5-7-14)16(24)11-21(22-17(25)8-9-18(22)26)19(27)13-2-1-3-15(10-13)23(28)29/h1-7,10H,8-9,11H2
InChIKeySIHKORQGVNKGTR-UHFFFAOYSA-N
MW460.24 g/mol
LogP2.75
Rot. Bonds6

About N-[2-(4-bromophenyl)-2-oxoethyl]-N-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzamide

N-[2-(4-bromophenyl)-2-oxoethyl]-N-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzamide (PubChem CID 17259231) has the molecular formula C19H14BrN3O6 and a molecular weight of 460.24 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)-2-oxoethyl]-N-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)-2-oxoethyl]-N-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzamide
PubChem CID17259231
Molecular FormulaC19H14BrN3O6
Molecular Weight460.24 g/mol
Exact Mass459.01
IUPAC NameN-[2-(4-bromophenyl)-2-oxoethyl]-N-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzamide
SMILESO=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)CCC1=O)c1ccc(Br)cc1
InChIInChI=1S/C19H14BrN3O6/c20-14-6-4-12(5-7-14)16(24)11-21(22-17(25)8-9-18(22)26)19(27)13-2-1-3-15(10-13)23(28)29/h1-7,10H,8-9,11H2
InChIKeySIHKORQGVNKGTR-UHFFFAOYSA-N
XLogP2.75
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.24
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(3-nitrophenyl)-2-oxoethyl]benzamide
CID 100808169
2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone
CID 4750932
N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-nitro-N-phenacylbenzamide
CID 51706703
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide
CID 45136072
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373
N-[(4-chlorophenyl)methyl]-3-nitro-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide
CID 17260457
N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide
CID 20505193
N-tert-butyl-3-nitrobenzohydrazide
CID 134113421
2-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]acetamide
CID 62050793
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 23774484
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)-2-oxoethyl]-N-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-[2-(4-bromophenyl)-2-oxoethyl]-N-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzamide (CID 17259231) is N-[2-(4-bromophenyl)-2-oxoethyl]-N-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-bromophenyl)-2-oxoethyl]-N-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-bromophenyl)-2-oxoethyl]-N-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzamide is O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)CCC1=O)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)-2-oxoethyl]-N-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzamide?
The InChIKey is SIHKORQGVNKGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O6/c20-14-6-4-12(5-7-14)16(24)11-21(22-17(25)8-9-18(22)26)19(27)13-2-1-3-15(10-13)23(28)29/h1-7,10H,8-9,11H2.
What are the key properties of N-[2-(4-bromophenyl)-2-oxoethyl]-N-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzamide?
N-[2-(4-bromophenyl)-2-oxoethyl]-N-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzamide has a molecular weight of 460.24 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)-2-oxoethyl]-N-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 17259231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).