5-azido-2-nitrobenzoic acid

C7H4N4O4 — CID 5121953

IUPAC5-azido-2-nitrobenzoic acid
SMILES[N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C7H4N4O4/c8-10-9-4-1-2-6(11(14)15)5(3-4)7(12)13/h1-3H,(H,12,13)
InChIKeyXVNIQNMKRQNEKR-UHFFFAOYSA-N
MW208.13 g/mol
LogP2.23
Rot. Bonds3

About 5-azido-2-nitrobenzoic acid

5-azido-2-nitrobenzoic acid (PubChem CID 5121953) has the molecular formula C7H4N4O4 and a molecular weight of 208.13 g/mol. Its IUPAC name is 5-azido-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-azido-2-nitrobenzoic acid
PubChem CID5121953
Molecular FormulaC7H4N4O4
Molecular Weight208.13 g/mol
Exact Mass208.02
IUPAC Name5-azido-2-nitrobenzoic acid
SMILES[N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C7H4N4O4/c8-10-9-4-1-2-6(11(14)15)5(3-4)7(12)13/h1-3H,(H,12,13)
InChIKeyXVNIQNMKRQNEKR-UHFFFAOYSA-N
XLogP2.23
TPSA129.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.13
LogP ≤ 52.23
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-azido-2-nitrobenzoic acid?
The IUPAC name of 5-azido-2-nitrobenzoic acid (CID 5121953) is 5-azido-2-nitrobenzoic acid.
What is the SMILES notation for 5-azido-2-nitrobenzoic acid?
The canonical SMILES for 5-azido-2-nitrobenzoic acid is [N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-azido-2-nitrobenzoic acid?
The InChIKey is XVNIQNMKRQNEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4O4/c8-10-9-4-1-2-6(11(14)15)5(3-4)7(12)13/h1-3H,(H,12,13).
What are the key properties of 5-azido-2-nitrobenzoic acid?
5-azido-2-nitrobenzoic acid has a molecular weight of 208.13 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-2-nitrobenzoic acid is sourced from PubChem (CID 5121953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).