5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate

C14H14ClNO4 — CID 174459938

IUPAC5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate
SMILESCCOC(=O)Cl.Nc1cccc2c(C(=O)O)cccc12
InChIInChI=1S/C11H9NO2.C3H5ClO2/c12-10-6-2-3-7-8(10)4-1-5-9(7)11(13)14;1-2-6-3(4)5/h1-6H,12H2,(H,13,14);2H2,1H3
InChIKeySTKOXDDTAMTBAF-UHFFFAOYSA-N
MW295.72 g/mol
LogP3.50
Rot. Bonds2

About 5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate

5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate (PubChem CID 174459938) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is 5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate.

Molecular Properties

Compound Name5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate
PubChem CID174459938
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Name5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate
SMILESCCOC(=O)Cl.Nc1cccc2c(C(=O)O)cccc12
InChIInChI=1S/C11H9NO2.C3H5ClO2/c12-10-6-2-3-7-8(10)4-1-5-9(7)11(13)14;1-2-6-3(4)5/h1-6H,12H2,(H,13,14);2H2,1H3
InChIKeySTKOXDDTAMTBAF-UHFFFAOYSA-N
XLogP3.50
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-ethoxycarbonylbenzoic acid
CID 91873809
3-amino-2-methoxybenzoic acid
CID 19849158
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
3-amino-2-aminooxybenzoic acid
CID 54335840
3-amino-2-pentoxybenzoic acid
CID 112579762
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid
CID 115935660
3-amino-2-(4-methylpentan-2-yloxy)benzoic acid
CID 112579635
3-amino-2-(1-carboxyethoxy)benzoic acid
CID 107077529
1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid
CID 20562968
3-amino-2-(3-methylphenoxy)benzoic acid
CID 112579601
3-amino-2-ethylbenzoic acid
CID 18185344

Frequently Asked Questions

What is the IUPAC name of 5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate?
The IUPAC name of 5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate (CID 174459938) is 5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate.
What is the SMILES notation for 5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate?
The canonical SMILES for 5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate is CCOC(=O)Cl.Nc1cccc2c(C(=O)O)cccc12.
What is the InChIKey of 5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate?
The InChIKey is STKOXDDTAMTBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2.C3H5ClO2/c12-10-6-2-3-7-8(10)4-1-5-9(7)11(13)14;1-2-6-3(4)5/h1-6H,12H2,(H,13,14);2H2,1H3.
What are the key properties of 5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate?
5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate has a molecular weight of 295.72 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate is sourced from PubChem (CID 174459938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).