2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid

C9H8N4O3 — CID 91482635

IUPAC2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid
SMILESCn1nnn(-c2ccccc2C(=O)O)c1=O
InChIInChI=1S/C9H8N4O3/c1-12-9(16)13(11-10-12)7-5-3-2-4-6(7)8(14)15/h2-5H,1H3,(H,14,15)
InChIKeyIVGMLLNSHXKCTA-UHFFFAOYSA-N
MW220.19 g/mol
LogP-0.34
Rot. Bonds2

About 2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid

2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid (PubChem CID 91482635) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is 2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid
PubChem CID91482635
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Name2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid
SMILESCn1nnn(-c2ccccc2C(=O)O)c1=O
InChIInChI=1S/C9H8N4O3/c1-12-9(16)13(11-10-12)7-5-3-2-4-6(7)8(14)15/h2-5H,1H3,(H,14,15)
InChIKeyIVGMLLNSHXKCTA-UHFFFAOYSA-N
XLogP-0.34
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(methylamino)tetrazol-1-yl]benzoic acid
CID 21397871
hydroxy(trimethyl)silane;phthalic acid
CID 175037657
5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid
CID 82361330
1-(3-ethyl-2-iodophenyl)-4-methyltetrazol-5-one
CID 126576418
phthalic acid;silicic acid
CID 159320374
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
(3-oxocyclohexen-1-yl) 2-chloro-3-(4-methyl-5-oxotetrazol-1-yl)benzoate
CID 22328477
2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid
CID 117372986
1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118049184
phthalic acid azide
CID 70600038

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid?
The IUPAC name of 2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid (CID 91482635) is 2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid.
What is the SMILES notation for 2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid?
The canonical SMILES for 2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid is Cn1nnn(-c2ccccc2C(=O)O)c1=O.
What is the InChIKey of 2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid?
The InChIKey is IVGMLLNSHXKCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3/c1-12-9(16)13(11-10-12)7-5-3-2-4-6(7)8(14)15/h2-5H,1H3,(H,14,15).
What are the key properties of 2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid?
2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid has a molecular weight of 220.19 g/mol, XLogP of -0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid is sourced from PubChem (CID 91482635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).