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

C12H12BrN3O5 — CID 168660549

IUPAC4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid
SMILESNCC1CC(=O)N(c2c(Br)cc(C(=O)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H12BrN3O5/c13-8-2-7(12(18)19)3-9(16(20)21)11(8)15-5-6(4-14)1-10(15)17/h2-3,6H,1,4-5,14H2,(H,18,19)
InChIKeyAULFACFVMOLBGY-UHFFFAOYSA-N
MW358.15 g/mol
LogP1.37
Rot. Bonds4

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

4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid (PubChem CID 168660549) has the molecular formula C12H12BrN3O5 and a molecular weight of 358.15 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid
PubChem CID168660549
Molecular FormulaC12H12BrN3O5
Molecular Weight358.15 g/mol
Exact Mass357.00
IUPAC Name4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid
SMILESNCC1CC(=O)N(c2c(Br)cc(C(=O)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H12BrN3O5/c13-8-2-7(12(18)19)3-9(16(20)21)11(8)15-5-6(4-14)1-10(15)17/h2-3,6H,1,4-5,14H2,(H,18,19)
InChIKeyAULFACFVMOLBGY-UHFFFAOYSA-N
XLogP1.37
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.15
LogP ≤ 51.37
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

3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
CID 168663401
3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671360
4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168659834
4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one
CID 168660554
3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508534
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid
CID 168660591
1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691635
6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 168509177
methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate
CID 168659478
[1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676870
4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
CID 168659978
[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682354

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid?
The IUPAC name of 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid (CID 168660549) is 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid.
What is the SMILES notation for 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid?
The canonical SMILES for 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid is NCC1CC(=O)N(c2c(Br)cc(C(=O)O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid?
The InChIKey is AULFACFVMOLBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O5/c13-8-2-7(12(18)19)3-9(16(20)21)11(8)15-5-6(4-14)1-10(15)17/h2-3,6H,1,4-5,14H2,(H,18,19).
What are the key properties of 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid?
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid has a molecular weight of 358.15 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid is sourced from PubChem (CID 168660549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).