phthalic acid azide

C8H6N3O4- — CID 70600038

IUPACphthalic acid azide
SMILESO=C(O)c1ccccc1C(=O)O.[N-]=[N+]=[N-]
InChIInChI=1S/C8H6O4.N3/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3-2/h1-4H,(H,9,10)(H,11,12);/q;-1
InChIKeyZKOWFAZDOLZUJK-UHFFFAOYSA-N
MW208.15 g/mol
LogP1.95
Rot. Bonds2

About phthalic acid azide

phthalic acid azide (PubChem CID 70600038) has the molecular formula C8H6N3O4- and a molecular weight of 208.15 g/mol. Its IUPAC name is phthalic acid azide.

Molecular Properties

Compound Namephthalic acid azide
PubChem CID70600038
Molecular FormulaC8H6N3O4-
Molecular Weight208.15 g/mol
Exact Mass208.04
IUPAC Namephthalic acid azide
SMILESO=C(O)c1ccccc1C(=O)O.[N-]=[N+]=[N-]
InChIInChI=1S/C8H6O4.N3/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3-2/h1-4H,(H,9,10)(H,11,12);/q;-1
InChIKeyZKOWFAZDOLZUJK-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

bis(2-hydroxybenzoic acid);palladium(2+);diazide
CID 175699278
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
barium(2+);hydride;phthalic acid
CID 173000011
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
hydride;phthalic acid;rubidium(1+)
CID 173256629
magnesium;hydride;phthalic acid
CID 173000994
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
dilithium;hydride;phthalic acid
CID 173011412
magnesium;phthalic acid;dichloride
CID 22501626
azane;phthalic acid;hydrochloride
CID 175440203

Frequently Asked Questions

What is the IUPAC name of phthalic acid azide?
The IUPAC name of phthalic acid azide (CID 70600038) is phthalic acid azide.
What is the SMILES notation for phthalic acid azide?
The canonical SMILES for phthalic acid azide is O=C(O)c1ccccc1C(=O)O.[N-]=[N+]=[N-].
What is the InChIKey of phthalic acid azide?
The InChIKey is ZKOWFAZDOLZUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.N3/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3-2/h1-4H,(H,9,10)(H,11,12);/q;-1.
What are the key properties of phthalic acid azide?
phthalic 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 phthalic acid azide is sourced from PubChem (CID 70600038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).