4-azido-2,5-bis(2-oxopyrrolidin-1-yl)benzoic acid

C15H15N5O4 — CID 166756897

IUPAC4-azido-2,5-bis(2-oxopyrrolidin-1-yl)benzoic acid
SMILES[N-]=[N+]=Nc1cc(N2CCCC2=O)c(C(=O)O)cc1N1CCCC1=O
InChIInChI=1S/C15H15N5O4/c16-18-17-10-8-11(19-5-1-3-13(19)21)9(15(23)24)7-12(10)20-6-2-4-14(20)22/h7-8H,1-6H2,(H,23,24)
InChIKeyLBADECSOPNONTL-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.58
Rot. Bonds4

About 4-azido-2,5-bis(2-oxopyrrolidin-1-yl)benzoic acid

4-azido-2,5-bis(2-oxopyrrolidin-1-yl)benzoic acid (PubChem CID 166756897) has the molecular formula C15H15N5O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is 4-azido-2,5-bis(2-oxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-azido-2,5-bis(2-oxopyrrolidin-1-yl)benzoic acid
PubChem CID166756897
Molecular FormulaC15H15N5O4
Molecular Weight329.32 g/mol
Exact Mass329.11
IUPAC Name4-azido-2,5-bis(2-oxopyrrolidin-1-yl)benzoic acid
SMILES[N-]=[N+]=Nc1cc(N2CCCC2=O)c(C(=O)O)cc1N1CCCC1=O
InChIInChI=1S/C15H15N5O4/c16-18-17-10-8-11(19-5-1-3-13(19)21)9(15(23)24)7-12(10)20-6-2-4-14(20)22/h7-8H,1-6H2,(H,23,24)
InChIKeyLBADECSOPNONTL-UHFFFAOYSA-N
XLogP2.58
TPSA126.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-azido-2,5-bis(2-oxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 4-azido-2,5-bis(2-oxopyrrolidin-1-yl)benzoic acid (CID 166756897) is 4-azido-2,5-bis(2-oxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 4-azido-2,5-bis(2-oxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 4-azido-2,5-bis(2-oxopyrrolidin-1-yl)benzoic acid is [N-]=[N+]=Nc1cc(N2CCCC2=O)c(C(=O)O)cc1N1CCCC1=O.
What is the InChIKey of 4-azido-2,5-bis(2-oxopyrrolidin-1-yl)benzoic acid?
The InChIKey is LBADECSOPNONTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4/c16-18-17-10-8-11(19-5-1-3-13(19)21)9(15(23)24)7-12(10)20-6-2-4-14(20)22/h7-8H,1-6H2,(H,23,24).
What are the key properties of 4-azido-2,5-bis(2-oxopyrrolidin-1-yl)benzoic acid?
4-azido-2,5-bis(2-oxopyrrolidin-1-yl)benzoic acid has a molecular weight of 329.32 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2,5-bis(2-oxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 166756897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).