5-(5-aminotetrazol-1-yl)benzene-1,3-dicarboxylic acid

C9H7N5O4 — CID 122573787

IUPAC5-(5-aminotetrazol-1-yl)benzene-1,3-dicarboxylic acid
SMILESNc1nnnn1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H7N5O4/c10-9-11-12-13-14(9)6-2-4(7(15)16)1-5(3-6)8(17)18/h1-3H,(H,15,16)(H,17,18)(H2,10,11,13)
InChIKeyDAWUFLPCJOAEAK-UHFFFAOYSA-N
MW249.19 g/mol
LogP-0.36
Rot. Bonds3

About 5-(5-aminotetrazol-1-yl)benzene-1,3-dicarboxylic acid

5-(5-aminotetrazol-1-yl)benzene-1,3-dicarboxylic acid (PubChem CID 122573787) has the molecular formula C9H7N5O4 and a molecular weight of 249.19 g/mol. Its IUPAC name is 5-(5-aminotetrazol-1-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(5-aminotetrazol-1-yl)benzene-1,3-dicarboxylic acid
PubChem CID122573787
Molecular FormulaC9H7N5O4
Molecular Weight249.19 g/mol
Exact Mass249.05
IUPAC Name5-(5-aminotetrazol-1-yl)benzene-1,3-dicarboxylic acid
SMILESNc1nnnn1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H7N5O4/c10-9-11-12-13-14(9)6-2-4(7(15)16)1-5(3-6)8(17)18/h1-3H,(H,15,16)(H,17,18)(H2,10,11,13)
InChIKeyDAWUFLPCJOAEAK-UHFFFAOYSA-N
XLogP-0.36
TPSA144.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-aminotetrazol-1-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(5-aminotetrazol-1-yl)benzene-1,3-dicarboxylic acid (CID 122573787) is 5-(5-aminotetrazol-1-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(5-aminotetrazol-1-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(5-aminotetrazol-1-yl)benzene-1,3-dicarboxylic acid is Nc1nnnn1-c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(5-aminotetrazol-1-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is DAWUFLPCJOAEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O4/c10-9-11-12-13-14(9)6-2-4(7(15)16)1-5(3-6)8(17)18/h1-3H,(H,15,16)(H,17,18)(H2,10,11,13).
What are the key properties of 5-(5-aminotetrazol-1-yl)benzene-1,3-dicarboxylic acid?
5-(5-aminotetrazol-1-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 249.19 g/mol, XLogP of -0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-aminotetrazol-1-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 122573787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).