4-(azidomethyl)-3-(carboxymethoxy)benzoic acid

C10H9N3O5 — CID 11414052

IUPAC4-(azidomethyl)-3-(carboxymethoxy)benzoic acid
SMILES[N-]=[N+]=NCc1ccc(C(=O)O)cc1OCC(=O)O
InChIInChI=1S/C10H9N3O5/c11-13-12-4-7-2-1-6(10(16)17)3-8(7)18-5-9(14)15/h1-3H,4-5H2,(H,14,15)(H,16,17)
InChIKeyRIEIEKKIUBGXAQ-UHFFFAOYSA-N
MW251.20 g/mol
LogP1.66
Rot. Bonds6

About 4-(azidomethyl)-3-(carboxymethoxy)benzoic acid

4-(azidomethyl)-3-(carboxymethoxy)benzoic acid (PubChem CID 11414052) has the molecular formula C10H9N3O5 and a molecular weight of 251.20 g/mol. Its IUPAC name is 4-(azidomethyl)-3-(carboxymethoxy)benzoic acid.

Molecular Properties

Compound Name4-(azidomethyl)-3-(carboxymethoxy)benzoic acid
PubChem CID11414052
Molecular FormulaC10H9N3O5
Molecular Weight251.20 g/mol
Exact Mass251.05
IUPAC Name4-(azidomethyl)-3-(carboxymethoxy)benzoic acid
SMILES[N-]=[N+]=NCc1ccc(C(=O)O)cc1OCC(=O)O
InChIInChI=1S/C10H9N3O5/c11-13-12-4-7-2-1-6(10(16)17)3-8(7)18-5-9(14)15/h1-3H,4-5H2,(H,14,15)(H,16,17)
InChIKeyRIEIEKKIUBGXAQ-UHFFFAOYSA-N
XLogP1.66
TPSA132.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.66
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-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid
CID 102053260
4-amino-3-(carboxymethoxy)benzoic acid
CID 11310358
2-[2,5-bis(carboxymethoxy)-4-(carboxymethyl)phenyl]acetic acid
CID 90901057
4-(2-azidoacetyl)benzoic acid
CID 143075130
4-(4-azido-1,2-dihydroxybutyl)-3-methoxybenzoic acid
CID 171880069
2-[5-acetyl-2-(2-phenylethyl)phenoxy]acetic acid
CID 70244775
2-[2-(2-nitroso-2-oxoethoxy)-4-propanoylphenoxy]acetic acid
CID 131990889
3,5-bis(6-azidohexoxy)benzoic acid
CID 177429182
2-(5-bromo-2-ethylphenoxy)acetic acid
CID 151411352
1-(azidomethyl)-2,4-dimethoxybenzene
CID 14217595
[2-(azidomethyl)phenyl] 2-methylpropanoate
CID 174537569
2-[2-(azidomethyl)phenyl]benzoic acid
CID 150569695

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-3-(carboxymethoxy)benzoic acid?
The IUPAC name of 4-(azidomethyl)-3-(carboxymethoxy)benzoic acid (CID 11414052) is 4-(azidomethyl)-3-(carboxymethoxy)benzoic acid.
What is the SMILES notation for 4-(azidomethyl)-3-(carboxymethoxy)benzoic acid?
The canonical SMILES for 4-(azidomethyl)-3-(carboxymethoxy)benzoic acid is [N-]=[N+]=NCc1ccc(C(=O)O)cc1OCC(=O)O.
What is the InChIKey of 4-(azidomethyl)-3-(carboxymethoxy)benzoic acid?
The InChIKey is RIEIEKKIUBGXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O5/c11-13-12-4-7-2-1-6(10(16)17)3-8(7)18-5-9(14)15/h1-3H,4-5H2,(H,14,15)(H,16,17).
What are the key properties of 4-(azidomethyl)-3-(carboxymethoxy)benzoic acid?
4-(azidomethyl)-3-(carboxymethoxy)benzoic acid has a molecular weight of 251.20 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-3-(carboxymethoxy)benzoic acid is sourced from PubChem (CID 11414052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).