2-nitro-4-(2H-tetrazol-5-yl)benzoic acid

C8H5N5O4 — CID 4769990

IUPAC2-nitro-4-(2H-tetrazol-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nn[nH]n2)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5N5O4/c14-8(15)5-2-1-4(3-6(5)13(16)17)7-9-11-12-10-7/h1-3H,(H,14,15)(H,9,10,11,12)
InChIKeyHCGZGQUFQSMZMA-UHFFFAOYSA-N
MW235.16 g/mol
LogP0.47
Rot. Bonds3

About 2-nitro-4-(2H-tetrazol-5-yl)benzoic acid

2-nitro-4-(2H-tetrazol-5-yl)benzoic acid (PubChem CID 4769990) has the molecular formula C8H5N5O4 and a molecular weight of 235.16 g/mol. Its IUPAC name is 2-nitro-4-(2H-tetrazol-5-yl)benzoic acid.

Molecular Properties

Compound Name2-nitro-4-(2H-tetrazol-5-yl)benzoic acid
PubChem CID4769990
Molecular FormulaC8H5N5O4
Molecular Weight235.16 g/mol
Exact Mass235.03
IUPAC Name2-nitro-4-(2H-tetrazol-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nn[nH]n2)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5N5O4/c14-8(15)5-2-1-4(3-6(5)13(16)17)7-9-11-12-10-7/h1-3H,(H,14,15)(H,9,10,11,12)
InChIKeyHCGZGQUFQSMZMA-UHFFFAOYSA-N
XLogP0.47
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2-nitro-4-(2H-tetrazol-5-yl)benzoic acid?
The IUPAC name of 2-nitro-4-(2H-tetrazol-5-yl)benzoic acid (CID 4769990) is 2-nitro-4-(2H-tetrazol-5-yl)benzoic acid.
What is the SMILES notation for 2-nitro-4-(2H-tetrazol-5-yl)benzoic acid?
The canonical SMILES for 2-nitro-4-(2H-tetrazol-5-yl)benzoic acid is O=C(O)c1ccc(-c2nn[nH]n2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-(2H-tetrazol-5-yl)benzoic acid?
The InChIKey is HCGZGQUFQSMZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5O4/c14-8(15)5-2-1-4(3-6(5)13(16)17)7-9-11-12-10-7/h1-3H,(H,14,15)(H,9,10,11,12).
What are the key properties of 2-nitro-4-(2H-tetrazol-5-yl)benzoic acid?
2-nitro-4-(2H-tetrazol-5-yl)benzoic acid has a molecular weight of 235.16 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(2H-tetrazol-5-yl)benzoic acid is sourced from PubChem (CID 4769990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).