2-[5-(methylamino)tetrazol-1-yl]benzoic acid

C9H9N5O2 — CID 21397871

IUPAC2-[5-(methylamino)tetrazol-1-yl]benzoic acid
SMILESCNc1nnnn1-c1ccccc1C(=O)O
InChIInChI=1S/C9H9N5O2/c1-10-9-11-12-13-14(9)7-5-3-2-4-6(7)8(15)16/h2-5H,1H3,(H,15,16)(H,10,11,13)
InChIKeyHADZXXKJUMNBSB-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.40
Rot. Bonds3

About 2-[5-(methylamino)tetrazol-1-yl]benzoic acid

2-[5-(methylamino)tetrazol-1-yl]benzoic acid (PubChem CID 21397871) has the molecular formula C9H9N5O2 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-[5-(methylamino)tetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-(methylamino)tetrazol-1-yl]benzoic acid
PubChem CID21397871
Molecular FormulaC9H9N5O2
Molecular Weight219.20 g/mol
Exact Mass219.08
IUPAC Name2-[5-(methylamino)tetrazol-1-yl]benzoic acid
SMILESCNc1nnnn1-c1ccccc1C(=O)O
InChIInChI=1S/C9H9N5O2/c1-10-9-11-12-13-14(9)7-5-3-2-4-6(7)8(15)16/h2-5H,1H3,(H,15,16)(H,10,11,13)
InChIKeyHADZXXKJUMNBSB-UHFFFAOYSA-N
XLogP0.40
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(methylamino)tetrazol-1-yl]benzoic acid?
The IUPAC name of 2-[5-(methylamino)tetrazol-1-yl]benzoic acid (CID 21397871) is 2-[5-(methylamino)tetrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-(methylamino)tetrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-(methylamino)tetrazol-1-yl]benzoic acid is CNc1nnnn1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[5-(methylamino)tetrazol-1-yl]benzoic acid?
The InChIKey is HADZXXKJUMNBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2/c1-10-9-11-12-13-14(9)7-5-3-2-4-6(7)8(15)16/h2-5H,1H3,(H,15,16)(H,10,11,13).
What are the key properties of 2-[5-(methylamino)tetrazol-1-yl]benzoic acid?
2-[5-(methylamino)tetrazol-1-yl]benzoic acid has a molecular weight of 219.20 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methylamino)tetrazol-1-yl]benzoic acid is sourced from PubChem (CID 21397871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).