1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C11H10BrN3O4 — CID 168697723

IUPAC1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)C1CC(=O)N(c2cc([N+](=O)[O-])ccc2Br)C1
InChIInChI=1S/C11H10BrN3O4/c12-8-2-1-7(15(18)19)4-9(8)14-5-6(11(13)17)3-10(14)16/h1-2,4,6H,3,5H2,(H2,13,17)
InChIKeyNWTAUPCHWCDYBC-UHFFFAOYSA-N
MW328.12 g/mol
LogP1.20
Rot. Bonds3

About 1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 168697723) has the molecular formula C11H10BrN3O4 and a molecular weight of 328.12 g/mol. Its IUPAC name is 1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID168697723
Molecular FormulaC11H10BrN3O4
Molecular Weight328.12 g/mol
Exact Mass326.99
IUPAC Name1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)C1CC(=O)N(c2cc([N+](=O)[O-])ccc2Br)C1
InChIInChI=1S/C11H10BrN3O4/c12-8-2-1-7(15(18)19)4-9(8)14-5-6(11(13)17)3-10(14)16/h1-2,4,6H,3,5H2,(H2,13,17)
InChIKeyNWTAUPCHWCDYBC-UHFFFAOYSA-N
XLogP1.20
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 51.20
H-Bond Donors ≤ 51
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

1-[2-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168697662
1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715355
1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691696
1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697672
1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697600
1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697954
1-(2-amino-5-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168703542
(3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075980
1-(4-bromo-2,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697577
1-(3-nitro-4-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 168698038
1-(2,4-dibromo-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696507
1-(4-bromo-3-methylphenyl)-4-(6-nitro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one
CID 55580429

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 168697723) is 1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is NC(=O)C1CC(=O)N(c2cc([N+](=O)[O-])ccc2Br)C1.
What is the InChIKey of 1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NWTAUPCHWCDYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O4/c12-8-2-1-7(15(18)19)4-9(8)14-5-6(11(13)17)3-10(14)16/h1-2,4,6H,3,5H2,(H2,13,17).
What are the key properties of 1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 328.12 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 168697723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).