2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid

C12H12N4O4 — CID 168657961

IUPAC2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccc(O)cc2C(=O)O)C1
InChIInChI=1S/C12H12N4O4/c13-15-14-5-7-3-11(18)16(6-7)10-2-1-8(17)4-9(10)12(19)20/h1-2,4,7,17H,3,5-6H2,(H,19,20)
InChIKeyXYQXCTGGYZXBKE-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.75
Rot. Bonds4

About 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid

2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid (PubChem CID 168657961) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
PubChem CID168657961
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccc(O)cc2C(=O)O)C1
InChIInChI=1S/C12H12N4O4/c13-15-14-5-7-3-11(18)16(6-7)10-2-1-8(17)4-9(10)12(19)20/h1-2,4,7,17H,3,5-6H2,(H,19,20)
InChIKeyXYQXCTGGYZXBKE-UHFFFAOYSA-N
XLogP1.75
TPSA126.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid
CID 168657662
4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one
CID 168657898
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168656279
ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate
CID 168656094
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168658114
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid
CID 168656725
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid
CID 168658410
4-(azidomethyl)-1-(4-hydroxy-2,5-dimethylphenyl)pyrrolidin-2-one
CID 168656904
4-(azidomethyl)-1-(2-hydroxy-3,5-dimethylphenyl)pyrrolidin-2-one
CID 168656730
4-(azidomethyl)-1-(2-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
CID 168658001
4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one
CID 168657954
4-(azidomethyl)-1-(4-fluoro-2-iodophenyl)pyrrolidin-2-one
CID 168657948

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid?
The IUPAC name of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid (CID 168657961) is 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid is [N-]=[N+]=NCC1CC(=O)N(c2ccc(O)cc2C(=O)O)C1.
What is the InChIKey of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid?
The InChIKey is XYQXCTGGYZXBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c13-15-14-5-7-3-11(18)16(6-7)10-2-1-8(17)4-9(10)12(19)20/h1-2,4,7,17H,3,5-6H2,(H,19,20).
What are the key properties of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid?
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid has a molecular weight of 276.25 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid is sourced from PubChem (CID 168657961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).