(2-ethoxy-2-oxoethylidene)-phenylazanium

C10H12NO2+ — CID 135079166

IUPAC(2-ethoxy-2-oxoethylidene)-phenylazanium
SMILESCCOC(=O)/C=[NH+]/c1ccccc1
InChIInChI=1S/C10H11NO2/c1-2-13-10(12)8-11-9-6-4-3-5-7-9/h3-8H,2H2,1H3/p+1/b11-8+
InChIKeyGIWMBICOBYIWDN-DHZHZOJOSA-O
MW178.21 g/mol
LogP0.03
Rot. Bonds3

About (2-ethoxy-2-oxoethylidene)-phenylazanium

(2-ethoxy-2-oxoethylidene)-phenylazanium (PubChem CID 135079166) has the molecular formula C10H12NO2+ and a molecular weight of 178.21 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethylidene)-phenylazanium.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethylidene)-phenylazanium
PubChem CID135079166
Molecular FormulaC10H12NO2+
Molecular Weight178.21 g/mol
Exact Mass178.09
IUPAC Name(2-ethoxy-2-oxoethylidene)-phenylazanium
SMILESCCOC(=O)/C=[NH+]/c1ccccc1
InChIInChI=1S/C10H11NO2/c1-2-13-10(12)8-11-9-6-4-3-5-7-9/h3-8H,2H2,1H3/p+1/b11-8+
InChIKeyGIWMBICOBYIWDN-DHZHZOJOSA-O
XLogP0.03
TPSA40.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethylidene)-phenylazanium?
The IUPAC name of (2-ethoxy-2-oxoethylidene)-phenylazanium (CID 135079166) is (2-ethoxy-2-oxoethylidene)-phenylazanium.
What is the SMILES notation for (2-ethoxy-2-oxoethylidene)-phenylazanium?
The canonical SMILES for (2-ethoxy-2-oxoethylidene)-phenylazanium is CCOC(=O)/C=[NH+]/c1ccccc1.
What is the InChIKey of (2-ethoxy-2-oxoethylidene)-phenylazanium?
The InChIKey is GIWMBICOBYIWDN-DHZHZOJOSA-O. The full InChI is InChI=1S/C10H11NO2/c1-2-13-10(12)8-11-9-6-4-3-5-7-9/h3-8H,2H2,1H3/p+1/b11-8+.
What are the key properties of (2-ethoxy-2-oxoethylidene)-phenylazanium?
(2-ethoxy-2-oxoethylidene)-phenylazanium has a molecular weight of 178.21 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethylidene)-phenylazanium is sourced from PubChem (CID 135079166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).