(3-ethoxycarbonylphenyl)iminoazanium

C9H11N2O2+ — CID 144841840

IUPAC(3-ethoxycarbonylphenyl)iminoazanium
SMILESCCOC(=O)c1cccc(N=[NH2+])c1
InChIInChI=1S/C9H10N2O2/c1-2-13-9(12)7-4-3-5-8(6-7)11-10/h3-6,10H,2H2,1H3/p+1
InChIKeyRNWSHPRKVMIDLI-UHFFFAOYSA-O
MW179.20 g/mol
LogP0.71
Rot. Bonds3

About (3-ethoxycarbonylphenyl)iminoazanium

(3-ethoxycarbonylphenyl)iminoazanium (PubChem CID 144841840) has the molecular formula C9H11N2O2+ and a molecular weight of 179.20 g/mol. Its IUPAC name is (3-ethoxycarbonylphenyl)iminoazanium.

Molecular Properties

Compound Name(3-ethoxycarbonylphenyl)iminoazanium
PubChem CID144841840
Molecular FormulaC9H11N2O2+
Molecular Weight179.20 g/mol
Exact Mass179.08
IUPAC Name(3-ethoxycarbonylphenyl)iminoazanium
SMILESCCOC(=O)c1cccc(N=[NH2+])c1
InChIInChI=1S/C9H10N2O2/c1-2-13-9(12)7-4-3-5-8(6-7)11-10/h3-6,10H,2H2,1H3/p+1
InChIKeyRNWSHPRKVMIDLI-UHFFFAOYSA-O
XLogP0.71
TPSA64.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794468
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-[[amino-(nitrosooxyamino)methylidene]amino]benzoate
CID 87923954
ethyl 3-(125I)iodobenzoate
CID 122674762
ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate
CID 4257096
ethyl 3-(aminomethyl)benzoate
CID 15079215
ethyl 3-(hydrazinecarbonyl)benzoate
CID 131844336
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
CID 158970570
CID 158970570
CID 66714636
CID 66714636

Frequently Asked Questions

What is the IUPAC name of (3-ethoxycarbonylphenyl)iminoazanium?
The IUPAC name of (3-ethoxycarbonylphenyl)iminoazanium (CID 144841840) is (3-ethoxycarbonylphenyl)iminoazanium.
What is the SMILES notation for (3-ethoxycarbonylphenyl)iminoazanium?
The canonical SMILES for (3-ethoxycarbonylphenyl)iminoazanium is CCOC(=O)c1cccc(N=[NH2+])c1.
What is the InChIKey of (3-ethoxycarbonylphenyl)iminoazanium?
The InChIKey is RNWSHPRKVMIDLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10N2O2/c1-2-13-9(12)7-4-3-5-8(6-7)11-10/h3-6,10H,2H2,1H3/p+1.
What are the key properties of (3-ethoxycarbonylphenyl)iminoazanium?
(3-ethoxycarbonylphenyl)iminoazanium has a molecular weight of 179.20 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxycarbonylphenyl)iminoazanium is sourced from PubChem (CID 144841840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).