4-[3-amino-5-(2H-tetrazol-5-yl)phenyl]benzoic acid

C14H11N5O2 — CID 167202962

IUPAC4-[3-amino-5-(2H-tetrazol-5-yl)phenyl]benzoic acid
SMILESNc1cc(-c2ccc(C(=O)O)cc2)cc(-c2nn[nH]n2)c1
InChIInChI=1S/C14H11N5O2/c15-12-6-10(5-11(7-12)13-16-18-19-17-13)8-1-3-9(4-2-8)14(20)21/h1-7H,15H2,(H,20,21)(H,16,17,18,19)
InChIKeyRGJFZPLBNNMSGA-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.81
Rot. Bonds3

About 4-[3-amino-5-(2H-tetrazol-5-yl)phenyl]benzoic acid

4-[3-amino-5-(2H-tetrazol-5-yl)phenyl]benzoic acid (PubChem CID 167202962) has the molecular formula C14H11N5O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 4-[3-amino-5-(2H-tetrazol-5-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-amino-5-(2H-tetrazol-5-yl)phenyl]benzoic acid
PubChem CID167202962
Molecular FormulaC14H11N5O2
Molecular Weight281.28 g/mol
Exact Mass281.09
IUPAC Name4-[3-amino-5-(2H-tetrazol-5-yl)phenyl]benzoic acid
SMILESNc1cc(-c2ccc(C(=O)O)cc2)cc(-c2nn[nH]n2)c1
InChIInChI=1S/C14H11N5O2/c15-12-6-10(5-11(7-12)13-16-18-19-17-13)8-1-3-9(4-2-8)14(20)21/h1-7H,15H2,(H,20,21)(H,16,17,18,19)
InChIKeyRGJFZPLBNNMSGA-UHFFFAOYSA-N
XLogP1.81
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-5-(2H-tetrazol-5-yl)phenyl]benzoic acid?
The IUPAC name of 4-[3-amino-5-(2H-tetrazol-5-yl)phenyl]benzoic acid (CID 167202962) is 4-[3-amino-5-(2H-tetrazol-5-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-amino-5-(2H-tetrazol-5-yl)phenyl]benzoic acid?
The canonical SMILES for 4-[3-amino-5-(2H-tetrazol-5-yl)phenyl]benzoic acid is Nc1cc(-c2ccc(C(=O)O)cc2)cc(-c2nn[nH]n2)c1.
What is the InChIKey of 4-[3-amino-5-(2H-tetrazol-5-yl)phenyl]benzoic acid?
The InChIKey is RGJFZPLBNNMSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2/c15-12-6-10(5-11(7-12)13-16-18-19-17-13)8-1-3-9(4-2-8)14(20)21/h1-7H,15H2,(H,20,21)(H,16,17,18,19).
What are the key properties of 4-[3-amino-5-(2H-tetrazol-5-yl)phenyl]benzoic acid?
4-[3-amino-5-(2H-tetrazol-5-yl)phenyl]benzoic acid has a molecular weight of 281.28 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-5-(2H-tetrazol-5-yl)phenyl]benzoic acid is sourced from PubChem (CID 167202962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).