ethoxycarbonyl 2-aminonaphthalene-1-carboxylate

C14H13NO4 — CID 174719613

IUPACethoxycarbonyl 2-aminonaphthalene-1-carboxylate
SMILESCCOC(=O)OC(=O)c1c(N)ccc2ccccc12
InChIInChI=1S/C14H13NO4/c1-2-18-14(17)19-13(16)12-10-6-4-3-5-9(10)7-8-11(12)15/h3-8H,2,15H2,1H3
InChIKeyJGAKBHYHMFAPHR-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.74
Rot. Bonds2

About ethoxycarbonyl 2-aminonaphthalene-1-carboxylate

ethoxycarbonyl 2-aminonaphthalene-1-carboxylate (PubChem CID 174719613) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethoxycarbonyl 2-aminonaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethoxycarbonyl 2-aminonaphthalene-1-carboxylate
PubChem CID174719613
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Nameethoxycarbonyl 2-aminonaphthalene-1-carboxylate
SMILESCCOC(=O)OC(=O)c1c(N)ccc2ccccc12
InChIInChI=1S/C14H13NO4/c1-2-18-14(17)19-13(16)12-10-6-4-3-5-9(10)7-8-11(12)15/h3-8H,2,15H2,1H3
InChIKeyJGAKBHYHMFAPHR-UHFFFAOYSA-N
XLogP2.74
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl 2-aminonaphthalene-1-carboxylate?
The IUPAC name of ethoxycarbonyl 2-aminonaphthalene-1-carboxylate (CID 174719613) is ethoxycarbonyl 2-aminonaphthalene-1-carboxylate.
What is the SMILES notation for ethoxycarbonyl 2-aminonaphthalene-1-carboxylate?
The canonical SMILES for ethoxycarbonyl 2-aminonaphthalene-1-carboxylate is CCOC(=O)OC(=O)c1c(N)ccc2ccccc12.
What is the InChIKey of ethoxycarbonyl 2-aminonaphthalene-1-carboxylate?
The InChIKey is JGAKBHYHMFAPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-2-18-14(17)19-13(16)12-10-6-4-3-5-9(10)7-8-11(12)15/h3-8H,2,15H2,1H3.
What are the key properties of ethoxycarbonyl 2-aminonaphthalene-1-carboxylate?
ethoxycarbonyl 2-aminonaphthalene-1-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl 2-aminonaphthalene-1-carboxylate is sourced from PubChem (CID 174719613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).