5-(2H-tetrazol-5-ylmethyl)benzene-1,3-dicarboxylic acid

C10H8N4O4 — CID 174731121

IUPAC5-(2H-tetrazol-5-ylmethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Cc2nn[nH]n2)cc(C(=O)O)c1
InChIInChI=1S/C10H8N4O4/c15-9(16)6-1-5(2-7(4-6)10(17)18)3-8-11-13-14-12-8/h1-2,4H,3H2,(H,15,16)(H,17,18)(H,11,12,13,14)
InChIKeyPXNMBQHVAQKBCV-UHFFFAOYSA-N
MW248.20 g/mol
LogP0.19
Rot. Bonds4

About 5-(2H-tetrazol-5-ylmethyl)benzene-1,3-dicarboxylic acid

5-(2H-tetrazol-5-ylmethyl)benzene-1,3-dicarboxylic acid (PubChem CID 174731121) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is 5-(2H-tetrazol-5-ylmethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(2H-tetrazol-5-ylmethyl)benzene-1,3-dicarboxylic acid
PubChem CID174731121
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC Name5-(2H-tetrazol-5-ylmethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Cc2nn[nH]n2)cc(C(=O)O)c1
InChIInChI=1S/C10H8N4O4/c15-9(16)6-1-5(2-7(4-6)10(17)18)3-8-11-13-14-12-8/h1-2,4H,3H2,(H,15,16)(H,17,18)(H,11,12,13,14)
InChIKeyPXNMBQHVAQKBCV-UHFFFAOYSA-N
XLogP0.19
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2H-tetrazol-5-ylmethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(2H-tetrazol-5-ylmethyl)benzene-1,3-dicarboxylic acid (CID 174731121) is 5-(2H-tetrazol-5-ylmethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(2H-tetrazol-5-ylmethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(2H-tetrazol-5-ylmethyl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(Cc2nn[nH]n2)cc(C(=O)O)c1.
What is the InChIKey of 5-(2H-tetrazol-5-ylmethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is PXNMBQHVAQKBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4/c15-9(16)6-1-5(2-7(4-6)10(17)18)3-8-11-13-14-12-8/h1-2,4H,3H2,(H,15,16)(H,17,18)(H,11,12,13,14).
What are the key properties of 5-(2H-tetrazol-5-ylmethyl)benzene-1,3-dicarboxylic acid?
5-(2H-tetrazol-5-ylmethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 248.20 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2H-tetrazol-5-ylmethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174731121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).