azanium 4-methylbenzoate

C8H11NO2 — CID 67114247

IUPACazanium 4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1.[NH4+]
InChIInChI=1S/C8H8O2.H3N/c1-6-2-4-7(5-3-6)8(9)10;/h2-5H,1H3,(H,9,10);1H3
InChIKeyQEKVDZFCDPZCLP-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.73
Rot. Bonds1

About azanium 4-methylbenzoate

azanium 4-methylbenzoate (PubChem CID 67114247) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is azanium 4-methylbenzoate.

Molecular Properties

Compound Nameazanium 4-methylbenzoate
PubChem CID67114247
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Nameazanium 4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1.[NH4+]
InChIInChI=1S/C8H8O2.H3N/c1-6-2-4-7(5-3-6)8(9)10;/h2-5H,1H3,(H,9,10);1H3
InChIKeyQEKVDZFCDPZCLP-UHFFFAOYSA-N
XLogP0.73
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze azanium 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

mercury(2+);bis(4-methylbenzoate)
CID 22604467
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337
tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
CID 139137478
azanium;sodium;terephthalate
CID 18352242
terephthalate;vanadium(4+)
CID 157213578
dipotassium;terephthalate
CID 25981
dilithium;terephthalate
CID 14361651
4-methylbenzoate;tetrabutylazanium
CID 66598661
disodium;4-(4-carboxylatophenyl)benzoate;hydrate
CID 139638237
copper;bis(4-methylbenzoate);phenylmethanamine
CID 71473626
sodium 2-(4-methylphenyl)-2-oxoacetate
CID 23700954
disodium;ethene;terephthalate
CID 175257755

Frequently Asked Questions

What is the IUPAC name of azanium 4-methylbenzoate?
The IUPAC name of azanium 4-methylbenzoate (CID 67114247) is azanium 4-methylbenzoate.
What is the SMILES notation for azanium 4-methylbenzoate?
The canonical SMILES for azanium 4-methylbenzoate is Cc1ccc(C(=O)[O-])cc1.[NH4+].
What is the InChIKey of azanium 4-methylbenzoate?
The InChIKey is QEKVDZFCDPZCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.H3N/c1-6-2-4-7(5-3-6)8(9)10;/h2-5H,1H3,(H,9,10);1H3.
What are the key properties of azanium 4-methylbenzoate?
azanium 4-methylbenzoate has a molecular weight of 153.18 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4-methylbenzoate is sourced from PubChem (CID 67114247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).