3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid

C16H12N6O4 — CID 102053260

IUPAC3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid
SMILES[N-]=[N+]=NCc1cc(C(=O)O)ccc1-c1ccc(C(=O)O)cc1CN=[N+]=[N-]
InChIInChI=1S/C16H12N6O4/c17-21-19-7-11-5-9(15(23)24)1-3-13(11)14-4-2-10(16(25)26)6-12(14)8-20-22-18/h1-6H,7-8H2,(H,23,24)(H,25,26)
InChIKeyWKYWOPSOJFXJNJ-UHFFFAOYSA-N
MW352.31 g/mol
LogP4.37
Rot. Bonds7

About 3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid

3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid (PubChem CID 102053260) has the molecular formula C16H12N6O4 and a molecular weight of 352.31 g/mol. Its IUPAC name is 3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid
PubChem CID102053260
Molecular FormulaC16H12N6O4
Molecular Weight352.31 g/mol
Exact Mass352.09
IUPAC Name3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid
SMILES[N-]=[N+]=NCc1cc(C(=O)O)ccc1-c1ccc(C(=O)O)cc1CN=[N+]=[N-]
InChIInChI=1S/C16H12N6O4/c17-21-19-7-11-5-9(15(23)24)1-3-13(11)14-4-2-10(16(25)26)6-12(14)8-20-22-18/h1-6H,7-8H2,(H,23,24)(H,25,26)
InChIKeyWKYWOPSOJFXJNJ-UHFFFAOYSA-N
XLogP4.37
TPSA172.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 54.37
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)-3-(carboxymethoxy)benzoic acid
CID 11414052
2-[2-(azidomethyl)phenyl]benzoic acid
CID 150569695
4-(2-azidoacetyl)benzoic acid
CID 143075130
terephthalic acid azide
CID 159297891
4-(azidomethyl)-3-(4-fluorophenyl)benzamide
CID 122623216
3-(3-azidoprop-1-enyl)-4-hydroxybenzoic acid
CID 169462044
oxophosphane;terephthalic acid
CID 175391404
zinc;oxygen(2-);terephthalic acid
CID 68542267
terephthalic acid
CID 160582437
3-(diazenylmethyl)-4-hydroxybenzoic acid
CID 123518524
4-(4-carboxyphenyl)-3-(methylsulfonylmethyl)benzoic acid
CID 101482383
lithium;copper;hydride;terephthalic acid
CID 175298386

Frequently Asked Questions

What is the IUPAC name of 3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid?
The IUPAC name of 3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid (CID 102053260) is 3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid.
What is the SMILES notation for 3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid?
The canonical SMILES for 3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid is [N-]=[N+]=NCc1cc(C(=O)O)ccc1-c1ccc(C(=O)O)cc1CN=[N+]=[N-].
What is the InChIKey of 3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid?
The InChIKey is WKYWOPSOJFXJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O4/c17-21-19-7-11-5-9(15(23)24)1-3-13(11)14-4-2-10(16(25)26)6-12(14)8-20-22-18/h1-6H,7-8H2,(H,23,24)(H,25,26).
What are the key properties of 3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid?
3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid has a molecular weight of 352.31 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid is sourced from PubChem (CID 102053260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).