4-(azaniumylmethyl)benzoate

C8H9NO2 — CID 42552846

💊View drug profile → aminomethylbenzoic acid
IUPAC4-(azaniumylmethyl)benzoate
SMILES[NH3+]Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)
InChIKeyQCTBMLYLENLHLA-UHFFFAOYSA-N
MW151.16 g/mol
LogP-1.21
Rot. Bonds2

About 4-(azaniumylmethyl)benzoate

4-(azaniumylmethyl)benzoate (PubChem CID 42552846) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 4-(azaniumylmethyl)benzoate.

Molecular Properties

Compound Name4-(azaniumylmethyl)benzoate
PubChem CID42552846
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name4-(azaniumylmethyl)benzoate
SMILES[NH3+]Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)
InChIKeyQCTBMLYLENLHLA-UHFFFAOYSA-N
XLogP-1.21
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(azaniumylmethyl)benzoate?
The IUPAC name of 4-(azaniumylmethyl)benzoate (CID 42552846) is 4-(azaniumylmethyl)benzoate.
What is the SMILES notation for 4-(azaniumylmethyl)benzoate?
The canonical SMILES for 4-(azaniumylmethyl)benzoate is [NH3+]Cc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-(azaniumylmethyl)benzoate?
The InChIKey is QCTBMLYLENLHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11).
What are the key properties of 4-(azaniumylmethyl)benzoate?
4-(azaniumylmethyl)benzoate has a molecular weight of 151.16 g/mol, XLogP of -1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azaniumylmethyl)benzoate is sourced from PubChem (CID 42552846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).