2-aminobenzoate;ethylazanium

C9H14N2O2 — CID 160595326

IUPAC2-aminobenzoate;ethylazanium
SMILESCC[NH3+].Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C7H7NO2.C2H7N/c8-6-4-2-1-3-5(6)7(9)10;1-2-3/h1-4H,8H2,(H,9,10);2-3H2,1H3
InChIKeyRDOAYUJFJPLXKB-UHFFFAOYSA-N
MW182.22 g/mol
LogP-1.12
Rot. Bonds1

About 2-aminobenzoate;ethylazanium

2-aminobenzoate;ethylazanium (PubChem CID 160595326) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-aminobenzoate;ethylazanium.

Molecular Properties

Compound Name2-aminobenzoate;ethylazanium
PubChem CID160595326
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-aminobenzoate;ethylazanium
SMILESCC[NH3+].Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C7H7NO2.C2H7N/c8-6-4-2-1-3-5(6)7(9)10;1-2-3/h1-4H,8H2,(H,9,10);2-3H2,1H3
InChIKeyRDOAYUJFJPLXKB-UHFFFAOYSA-N
XLogP-1.12
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-aminobenzoate
CID 5459842
bis(2-aminobenzoate);dibutyltin(2+)
CID 22925318
2-(2-aminobenzoyl)benzoate
CID 6919456
2-aminobenzoic acid;propanoic acid
CID 67067565
barium(2+);bis(2-ethylbenzoate)
CID 101299927
bis(2-ethylbenzoate);lead(2+)
CID 101297382
disilver;phthalate
CID 21449237
pentakis(lead(2+));phthalate
CID 173427098
trimagnesium;phthalate
CID 142758668
lead(2+) dihydride;phthalate
CID 155293254
nickel(2+);phthalate
CID 15798393
(2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate
CID 6971244

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzoate;ethylazanium?
The IUPAC name of 2-aminobenzoate;ethylazanium (CID 160595326) is 2-aminobenzoate;ethylazanium.
What is the SMILES notation for 2-aminobenzoate;ethylazanium?
The canonical SMILES for 2-aminobenzoate;ethylazanium is CC[NH3+].Nc1ccccc1C(=O)[O-].
What is the InChIKey of 2-aminobenzoate;ethylazanium?
The InChIKey is RDOAYUJFJPLXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C2H7N/c8-6-4-2-1-3-5(6)7(9)10;1-2-3/h1-4H,8H2,(H,9,10);2-3H2,1H3.
What are the key properties of 2-aminobenzoate;ethylazanium?
2-aminobenzoate;ethylazanium has a molecular weight of 182.22 g/mol, XLogP of -1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoate;ethylazanium is sourced from PubChem (CID 160595326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).