4-aminobenzoate;2-ethyl-6-methylpyridin-1-ium-3-ol

C15H18N2O3 — CID 139205212

IUPAC4-aminobenzoate;2-ethyl-6-methylpyridin-1-ium-3-ol
SMILESCCc1[nH+]c(C)ccc1O.Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C8H11NO.C7H7NO2/c1-3-7-8(10)5-4-6(2)9-7;8-6-3-1-5(2-4-6)7(9)10/h4-5,10H,3H2,1-2H3;1-4H,8H2,(H,9,10)
InChIKeyQTPFASFTSXRTLR-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.71
Rot. Bonds2

About 4-aminobenzoate;2-ethyl-6-methylpyridin-1-ium-3-ol

4-aminobenzoate;2-ethyl-6-methylpyridin-1-ium-3-ol (PubChem CID 139205212) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-aminobenzoate;2-ethyl-6-methylpyridin-1-ium-3-ol.

Molecular Properties

Compound Name4-aminobenzoate;2-ethyl-6-methylpyridin-1-ium-3-ol
PubChem CID139205212
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name4-aminobenzoate;2-ethyl-6-methylpyridin-1-ium-3-ol
SMILESCCc1[nH+]c(C)ccc1O.Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C8H11NO.C7H7NO2/c1-3-7-8(10)5-4-6(2)9-7;8-6-3-1-5(2-4-6)7(9)10/h4-5,10H,3H2,1-2H3;1-4H,8H2,(H,9,10)
InChIKeyQTPFASFTSXRTLR-UHFFFAOYSA-N
XLogP0.71
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoate;2-ethyl-6-methylpyridin-1-ium-3-ol?
The IUPAC name of 4-aminobenzoate;2-ethyl-6-methylpyridin-1-ium-3-ol (CID 139205212) is 4-aminobenzoate;2-ethyl-6-methylpyridin-1-ium-3-ol.
What is the SMILES notation for 4-aminobenzoate;2-ethyl-6-methylpyridin-1-ium-3-ol?
The canonical SMILES for 4-aminobenzoate;2-ethyl-6-methylpyridin-1-ium-3-ol is CCc1[nH+]c(C)ccc1O.Nc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-aminobenzoate;2-ethyl-6-methylpyridin-1-ium-3-ol?
The InChIKey is QTPFASFTSXRTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO.C7H7NO2/c1-3-7-8(10)5-4-6(2)9-7;8-6-3-1-5(2-4-6)7(9)10/h4-5,10H,3H2,1-2H3;1-4H,8H2,(H,9,10).
What are the key properties of 4-aminobenzoate;2-ethyl-6-methylpyridin-1-ium-3-ol?
4-aminobenzoate;2-ethyl-6-methylpyridin-1-ium-3-ol has a molecular weight of 274.32 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoate;2-ethyl-6-methylpyridin-1-ium-3-ol is sourced from PubChem (CID 139205212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).