terephthalic acid azide

C8H6N3O4- — CID 159297891

IUPACterephthalic acid azide
SMILESO=C(O)c1ccc(C(=O)O)cc1.[N-]=[N+]=[N-]
InChIInChI=1S/C8H6O4.N3/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3-2/h1-4H,(H,9,10)(H,11,12);/q;-1
InChIKeyLAYNTDQKUKEUEZ-UHFFFAOYSA-N
MW208.15 g/mol
LogP1.95
Rot. Bonds2

About terephthalic acid azide

terephthalic acid azide (PubChem CID 159297891) has the molecular formula C8H6N3O4- and a molecular weight of 208.15 g/mol. Its IUPAC name is terephthalic acid azide.

Molecular Properties

Compound Nameterephthalic acid azide
PubChem CID159297891
Molecular FormulaC8H6N3O4-
Molecular Weight208.15 g/mol
Exact Mass208.04
IUPAC Nameterephthalic acid azide
SMILESO=C(O)c1ccc(C(=O)O)cc1.[N-]=[N+]=[N-]
InChIInChI=1S/C8H6O4.N3/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3-2/h1-4H,(H,9,10)(H,11,12);/q;-1
InChIKeyLAYNTDQKUKEUEZ-UHFFFAOYSA-N
XLogP1.95
TPSA133.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.15
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

terephthalic acid
CID 160582437
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
ethene;terephthalic acid
CID 18755810
oxophosphane;terephthalic acid
CID 175391404
potassium;terephthalic acid;hydroxide
CID 157415014
silver;terephthalic acid;zinc
CID 88512761
zinc;oxygen(2-);terephthalic acid
CID 68542267
cobalt;nickel;terephthalic acid
CID 175016500
lithium;copper;hydride;terephthalic acid
CID 175298386
acetic acid;terephthalic acid
CID 158530154

Frequently Asked Questions

What is the IUPAC name of terephthalic acid azide?
The IUPAC name of terephthalic acid azide (CID 159297891) is terephthalic acid azide.
What is the SMILES notation for terephthalic acid azide?
The canonical SMILES for terephthalic acid azide is O=C(O)c1ccc(C(=O)O)cc1.[N-]=[N+]=[N-].
What is the InChIKey of terephthalic acid azide?
The InChIKey is LAYNTDQKUKEUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.N3/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3-2/h1-4H,(H,9,10)(H,11,12);/q;-1.
What are the key properties of terephthalic acid azide?
terephthalic acid azide has a molecular weight of 208.15 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for terephthalic acid azide is sourced from PubChem (CID 159297891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).