2-bromo-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide

C18H16BrN3O4 — CID 4275302

IUPAC2-bromo-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESO=C1CCCN1CN(C(=O)c1ccccc1Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16BrN3O4/c19-16-5-2-1-4-15(16)18(24)21(12-20-11-3-6-17(20)23)13-7-9-14(10-8-13)22(25)26/h1-2,4-5,7-10H,3,6,11-12H2
InChIKeyVJVBVBGDVLAYOA-UHFFFAOYSA-N
MW418.25 g/mol
LogP3.58
Rot. Bonds5

About 2-bromo-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide

2-bromo-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide (PubChem CID 4275302) has the molecular formula C18H16BrN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is 2-bromo-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
PubChem CID4275302
Molecular FormulaC18H16BrN3O4
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC Name2-bromo-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESO=C1CCCN1CN(C(=O)c1ccccc1Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16BrN3O4/c19-16-5-2-1-4-15(16)18(24)21(12-20-11-3-6-17(20)23)13-7-9-14(10-8-13)22(25)26/h1-2,4-5,7-10H,3,6,11-12H2
InChIKeyVJVBVBGDVLAYOA-UHFFFAOYSA-N
XLogP3.58
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylacetamide
CID 5051528
4-[(4-nitrobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzamide
CID 3429807
N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]-4-(trifluoromethyl)benzamide
CID 4082079
2-bromo-N-[(2-oxopyrrolidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 5072378
4-chloro-3-nitro-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4098524
3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4256667
N-[(2-oxopyrrolidin-1-yl)methyl]-N,4-diphenylbenzamide
CID 4682478
5-bromo-2-chloro-N-(4-methylphenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4301432
2-ethoxy-N-(4-methoxyphenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4114456
4-chloro-N-(3-chlorophenyl)-3-nitro-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 3576394
2-bromo-N-(4-methylphenyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]benzamide
CID 3728099
2-chloro-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4092926

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The IUPAC name of 2-bromo-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide (CID 4275302) is 2-bromo-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide.
What is the SMILES notation for 2-bromo-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The canonical SMILES for 2-bromo-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide is O=C1CCCN1CN(C(=O)c1ccccc1Br)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-bromo-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The InChIKey is VJVBVBGDVLAYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4/c19-16-5-2-1-4-15(16)18(24)21(12-20-11-3-6-17(20)23)13-7-9-14(10-8-13)22(25)26/h1-2,4-5,7-10H,3,6,11-12H2.
What are the key properties of 2-bromo-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
2-bromo-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 418.25 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 4275302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).