3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid

C12H12N4O4 — CID 168657662

IUPAC3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid
SMILES[N-]=[N+]=NCC1CC(=O)N(c2cc(C(=O)O)ccc2O)C1
InChIInChI=1S/C12H12N4O4/c13-15-14-5-7-3-11(18)16(6-7)9-4-8(12(19)20)1-2-10(9)17/h1-2,4,7,17H,3,5-6H2,(H,19,20)
InChIKeyDRRGKFBIJRIXOC-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.75
Rot. Bonds4

About 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid

3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid (PubChem CID 168657662) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid
PubChem CID168657662
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid
SMILES[N-]=[N+]=NCC1CC(=O)N(c2cc(C(=O)O)ccc2O)C1
InChIInChI=1S/C12H12N4O4/c13-15-14-5-7-3-11(18)16(6-7)9-4-8(12(19)20)1-2-10(9)17/h1-2,4,7,17H,3,5-6H2,(H,19,20)
InChIKeyDRRGKFBIJRIXOC-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

4-(azidomethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168657688
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168657961
4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one
CID 168657898
4-(azidomethyl)-1-(4-hydroxy-2,5-dimethylphenyl)pyrrolidin-2-one
CID 168656904
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid
CID 168658410
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate
CID 168656653
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate
CID 168656288
ethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate
CID 168656101
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-methylphenyl)pyrrolidin-2-one
CID 168656777
4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168658142

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid (CID 168657662) is 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid is [N-]=[N+]=NCC1CC(=O)N(c2cc(C(=O)O)ccc2O)C1.
What is the InChIKey of 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid?
The InChIKey is DRRGKFBIJRIXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c13-15-14-5-7-3-11(18)16(6-7)9-4-8(12(19)20)1-2-10(9)17/h1-2,4,7,17H,3,5-6H2,(H,19,20).
What are the key properties of 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid?
3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-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 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid is sourced from PubChem (CID 168657662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).