2-hydroxyethyl(methyl)azanium;naphthalene-1-carboxylate

C14H17NO3 — CID 159149484

IUPAC2-hydroxyethyl(methyl)azanium;naphthalene-1-carboxylate
SMILESC[NH2+]CCO.O=C([O-])c1cccc2ccccc12
InChIInChI=1S/C11H8O2.C3H9NO/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-4-2-3-5/h1-7H,(H,12,13);4-5H,2-3H2,1H3
InChIKeyKJCCXSIWAUEIFX-UHFFFAOYSA-N
MW247.29 g/mol
LogP-0.62
Rot. Bonds3

About 2-hydroxyethyl(methyl)azanium;naphthalene-1-carboxylate

2-hydroxyethyl(methyl)azanium;naphthalene-1-carboxylate (PubChem CID 159149484) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-hydroxyethyl(methyl)azanium;naphthalene-1-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl(methyl)azanium;naphthalene-1-carboxylate
PubChem CID159149484
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-hydroxyethyl(methyl)azanium;naphthalene-1-carboxylate
SMILESC[NH2+]CCO.O=C([O-])c1cccc2ccccc12
InChIInChI=1S/C11H8O2.C3H9NO/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-4-2-3-5/h1-7H,(H,12,13);4-5H,2-3H2,1H3
InChIKeyKJCCXSIWAUEIFX-UHFFFAOYSA-N
XLogP-0.62
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(methyl)azanium;naphthalene-1-carboxylate?
The IUPAC name of 2-hydroxyethyl(methyl)azanium;naphthalene-1-carboxylate (CID 159149484) is 2-hydroxyethyl(methyl)azanium;naphthalene-1-carboxylate.
What is the SMILES notation for 2-hydroxyethyl(methyl)azanium;naphthalene-1-carboxylate?
The canonical SMILES for 2-hydroxyethyl(methyl)azanium;naphthalene-1-carboxylate is C[NH2+]CCO.O=C([O-])c1cccc2ccccc12.
What is the InChIKey of 2-hydroxyethyl(methyl)azanium;naphthalene-1-carboxylate?
The InChIKey is KJCCXSIWAUEIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2.C3H9NO/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-4-2-3-5/h1-7H,(H,12,13);4-5H,2-3H2,1H3.
What are the key properties of 2-hydroxyethyl(methyl)azanium;naphthalene-1-carboxylate?
2-hydroxyethyl(methyl)azanium;naphthalene-1-carboxylate has a molecular weight of 247.29 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(methyl)azanium;naphthalene-1-carboxylate is sourced from PubChem (CID 159149484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).