2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid

C12H11BrN2O5 — CID 168505727

IUPAC2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1N1CC(CBr)CC1=O
InChIInChI=1S/C12H11BrN2O5/c13-5-7-3-11(16)14(6-7)10-2-1-8(15(19)20)4-9(10)12(17)18/h1-2,4,7H,3,5-6H2,(H,17,18)
InChIKeyXUBLAPPJZWLIHM-UHFFFAOYSA-N
MW343.13 g/mol
LogP2.04
Rot. Bonds4

About 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid

2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid (PubChem CID 168505727) has the molecular formula C12H11BrN2O5 and a molecular weight of 343.13 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
PubChem CID168505727
Molecular FormulaC12H11BrN2O5
Molecular Weight343.13 g/mol
Exact Mass341.99
IUPAC Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1N1CC(CBr)CC1=O
InChIInChI=1S/C12H11BrN2O5/c13-5-7-3-11(16)14(6-7)10-2-1-8(15(19)20)4-9(10)12(17)18/h1-2,4,7H,3,5-6H2,(H,17,18)
InChIKeyXUBLAPPJZWLIHM-UHFFFAOYSA-N
XLogP2.04
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one
CID 168505729
4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid
CID 168504322
1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691696
5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168663637
4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168660857
1-(2-fluoro-4-nitrophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663711
1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671735
1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690744
4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168505337
1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671730
5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid
CID 60706427
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
CID 26597780

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid?
The IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid (CID 168505727) is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1N1CC(CBr)CC1=O.
What is the InChIKey of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid?
The InChIKey is XUBLAPPJZWLIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O5/c13-5-7-3-11(16)14(6-7)10-2-1-8(15(19)20)4-9(10)12(17)18/h1-2,4,7H,3,5-6H2,(H,17,18).
What are the key properties of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid?
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid has a molecular weight of 343.13 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid is sourced from PubChem (CID 168505727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).