5-nitro-2-(tetrazol-1-yl)benzoic acid

C8H5N5O4 — CID 16774682

IUPAC5-nitro-2-(tetrazol-1-yl)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1-n1cnnn1
InChIInChI=1S/C8H5N5O4/c14-8(15)6-3-5(13(16)17)1-2-7(6)12-4-9-10-11-12/h1-4H,(H,14,15)
InChIKeyIFMXTXSCYARSKJ-UHFFFAOYSA-N
MW235.16 g/mol
LogP0.27
Rot. Bonds3

About 5-nitro-2-(tetrazol-1-yl)benzoic acid

5-nitro-2-(tetrazol-1-yl)benzoic acid (PubChem CID 16774682) has the molecular formula C8H5N5O4 and a molecular weight of 235.16 g/mol. Its IUPAC name is 5-nitro-2-(tetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(tetrazol-1-yl)benzoic acid
PubChem CID16774682
Molecular FormulaC8H5N5O4
Molecular Weight235.16 g/mol
Exact Mass235.03
IUPAC Name5-nitro-2-(tetrazol-1-yl)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1-n1cnnn1
InChIInChI=1S/C8H5N5O4/c14-8(15)6-3-5(13(16)17)1-2-7(6)12-4-9-10-11-12/h1-4H,(H,14,15)
InChIKeyIFMXTXSCYARSKJ-UHFFFAOYSA-N
XLogP0.27
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

5-nitro-2-(1,2,4-triazol-1-yl)benzoic acid
CID 16789625
5-(3-methylphenyl)-2-(tetrazol-1-yl)benzoic acid
CID 125456461
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
CID 26597780
2-chloro-4-nitro-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 7930073
3-methyl-4-(tetrazol-1-yl)benzoic acid
CID 16775489
CID 161054765
CID 161054765
2-iodo-5-nitrobenzoic acid
CID 3848745
2-cyano-4-nitrobenzoic acid
CID 14468708
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitrobenzoic acid
CID 82752626
2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid
CID 83098123
[3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate
CID 769957

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(tetrazol-1-yl)benzoic acid?
The IUPAC name of 5-nitro-2-(tetrazol-1-yl)benzoic acid (CID 16774682) is 5-nitro-2-(tetrazol-1-yl)benzoic acid.
What is the SMILES notation for 5-nitro-2-(tetrazol-1-yl)benzoic acid?
The canonical SMILES for 5-nitro-2-(tetrazol-1-yl)benzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1-n1cnnn1.
What is the InChIKey of 5-nitro-2-(tetrazol-1-yl)benzoic acid?
The InChIKey is IFMXTXSCYARSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5O4/c14-8(15)6-3-5(13(16)17)1-2-7(6)12-4-9-10-11-12/h1-4H,(H,14,15).
What are the key properties of 5-nitro-2-(tetrazol-1-yl)benzoic acid?
5-nitro-2-(tetrazol-1-yl)benzoic acid has a molecular weight of 235.16 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(tetrazol-1-yl)benzoic acid is sourced from PubChem (CID 16774682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).