3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid

C12H11BrN2O6 — CID 168663401

IUPAC3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc(Br)c(N2CC(CO)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11BrN2O6/c13-8-2-7(12(18)19)3-9(15(20)21)11(8)14-4-6(5-16)1-10(14)17/h2-3,6,16H,1,4-5H2,(H,18,19)
InChIKeyGIURCTWSFMZKDT-UHFFFAOYSA-N
MW359.13 g/mol
LogP1.40
Rot. Bonds4

About 3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid

3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid (PubChem CID 168663401) has the molecular formula C12H11BrN2O6 and a molecular weight of 359.13 g/mol. Its IUPAC name is 3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
PubChem CID168663401
Molecular FormulaC12H11BrN2O6
Molecular Weight359.13 g/mol
Exact Mass357.98
IUPAC Name3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc(Br)c(N2CC(CO)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11BrN2O6/c13-8-2-7(12(18)19)3-9(15(20)21)11(8)14-4-6(5-16)1-10(14)17/h2-3,6,16H,1,4-5H2,(H,18,19)
InChIKeyGIURCTWSFMZKDT-UHFFFAOYSA-N
XLogP1.40
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.13
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid
CID 168660549
3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671360
3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508534
4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168659834
1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691635
[1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676870
S-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668029
6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 168509177
methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 168662345
4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one
CID 168660554
4-(hydroxymethyl)-1-(2-methoxy-6-nitrophenyl)pyrrolidin-2-one
CID 168662496
[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682354

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid?
The IUPAC name of 3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid (CID 168663401) is 3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid?
The canonical SMILES for 3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid is O=C(O)c1cc(Br)c(N2CC(CO)CC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid?
The InChIKey is GIURCTWSFMZKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O6/c13-8-2-7(12(18)19)3-9(15(20)21)11(8)14-4-6(5-16)1-10(14)17/h2-3,6,16H,1,4-5H2,(H,18,19).
What are the key properties of 3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid?
3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid has a molecular weight of 359.13 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid is sourced from PubChem (CID 168663401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).