5-bromo-2-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid

C12H11BrN2O4 — CID 83191690

IUPAC5-bromo-2-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid
SMILESO=C1CC(C(=O)Nc2ccc(Br)cc2C(=O)O)CN1
InChIInChI=1S/C12H11BrN2O4/c13-7-1-2-9(8(4-7)12(18)19)15-11(17)6-3-10(16)14-5-6/h1-2,4,6H,3,5H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeyDDDSCYORPNTTDJ-UHFFFAOYSA-N
MW327.13 g/mol
LogP1.22
Rot. Bonds3

About 5-bromo-2-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid

5-bromo-2-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid (PubChem CID 83191690) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is 5-bromo-2-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid
PubChem CID83191690
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Name5-bromo-2-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid
SMILESO=C1CC(C(=O)Nc2ccc(Br)cc2C(=O)O)CN1
InChIInChI=1S/C12H11BrN2O4/c13-7-1-2-9(8(4-7)12(18)19)15-11(17)6-3-10(16)14-5-6/h1-2,4,6H,3,5H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeyDDDSCYORPNTTDJ-UHFFFAOYSA-N
XLogP1.22
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(4-bromo-2-propan-2-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 97084480
N-[5-bromo-2-(ethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 86783977
5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
5-bromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405295
5-bromo-2-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid
CID 81141287
2-hydroxy-5-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid
CID 83192489
N-(2-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 83191905
2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid
CID 63046627
N-(5-bromo-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 102848007
2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-5-bromobenzoic acid
CID 66394731
N-(4-chloro-2-iodophenyl)-5-oxopyrrolidine-3-carboxamide
CID 103766910
5-oxo-N-(2,4,5-trichlorophenyl)pyrrolidine-3-carboxamide
CID 78981558

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 5-bromo-2-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid (CID 83191690) is 5-bromo-2-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid is O=C1CC(C(=O)Nc2ccc(Br)cc2C(=O)O)CN1.
What is the InChIKey of 5-bromo-2-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid?
The InChIKey is DDDSCYORPNTTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c13-7-1-2-9(8(4-7)12(18)19)15-11(17)6-3-10(16)14-5-6/h1-2,4,6H,3,5H2,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 5-bromo-2-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid?
5-bromo-2-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid has a molecular weight of 327.13 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 83191690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).