[amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride

C10H13ClN2O2 — CID 67790291

IUPAC[amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride
SMILESCCOC(=O)c1ccc(C(N)=[NH2+])cc1.[Cl-]
InChIInChI=1S/C10H12N2O2.ClH/c1-2-14-10(13)8-5-3-7(4-6-8)9(11)12;/h3-6H,2H2,1H3,(H3,11,12);1H
InChIKeyYQLMHXJICJZZFV-UHFFFAOYSA-N
MW228.68 g/mol
LogP-3.67
Rot. Bonds3

About [amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride

[amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride (PubChem CID 67790291) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is [amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride.

Molecular Properties

Compound Name[amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride
PubChem CID67790291
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name[amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride
SMILESCCOC(=O)c1ccc(C(N)=[NH2+])cc1.[Cl-]
InChIInChI=1S/C10H12N2O2.ClH/c1-2-14-10(13)8-5-3-7(4-6-8)9(11)12;/h3-6H,2H2,1H3,(H3,11,12);1H
InChIKeyYQLMHXJICJZZFV-UHFFFAOYSA-N
XLogP-3.67
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 5-3.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 4-[(Z)-but-2-en-2-yl]benzoate
CID 145025321
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789
CID 158970570
CID 158970570
ethyl 4-(methylcarbamoyl)benzoate
CID 125143185

Frequently Asked Questions

What is the IUPAC name of [amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride?
The IUPAC name of [amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride (CID 67790291) is [amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride.
What is the SMILES notation for [amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride?
The canonical SMILES for [amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride is CCOC(=O)c1ccc(C(N)=[NH2+])cc1.[Cl-].
What is the InChIKey of [amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride?
The InChIKey is YQLMHXJICJZZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2.ClH/c1-2-14-10(13)8-5-3-7(4-6-8)9(11)12;/h3-6H,2H2,1H3,(H3,11,12);1H.
What are the key properties of [amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride?
[amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride has a molecular weight of 228.68 g/mol, XLogP of -3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride is sourced from PubChem (CID 67790291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).