ethyl 3-[[amino-(nitrosooxyamino)methylidene]amino]benzoate

C10H12N4O4 — CID 87923954

IUPACethyl 3-[[amino-(nitrosooxyamino)methylidene]amino]benzoate
SMILESCCOC(=O)c1cccc(/N=C(\N)NON=O)c1
InChIInChI=1S/C10H12N4O4/c1-2-17-9(15)7-4-3-5-8(6-7)12-10(11)13-18-14-16/h3-6H,2H2,1H3,(H3,11,12,13)
InChIKeyDTHIJGDMOLUTQL-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.01
Rot. Bonds5

About ethyl 3-[[amino-(nitrosooxyamino)methylidene]amino]benzoate

ethyl 3-[[amino-(nitrosooxyamino)methylidene]amino]benzoate (PubChem CID 87923954) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is ethyl 3-[[amino-(nitrosooxyamino)methylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[amino-(nitrosooxyamino)methylidene]amino]benzoate
PubChem CID87923954
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Nameethyl 3-[[amino-(nitrosooxyamino)methylidene]amino]benzoate
SMILESCCOC(=O)c1cccc(/N=C(\N)NON=O)c1
InChIInChI=1S/C10H12N4O4/c1-2-17-9(15)7-4-3-5-8(6-7)12-10(11)13-18-14-16/h3-6H,2H2,1H3,(H3,11,12,13)
InChIKeyDTHIJGDMOLUTQL-UHFFFAOYSA-N
XLogP1.01
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-ethoxycarbonylphenyl)iminoazanium
CID 144841840
diethyl benzene-1,3-dicarboxylate
CID 12491
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ethyl 3-(125I)iodobenzoate
CID 122674762
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-(hydrazinecarbonyl)benzoate
CID 131844336
ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate
CID 4257096
CID 66714636
CID 66714636
ethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794468
ethyl 3-(aminomethyl)benzoate
CID 15079215
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[amino-(nitrosooxyamino)methylidene]amino]benzoate?
The IUPAC name of ethyl 3-[[amino-(nitrosooxyamino)methylidene]amino]benzoate (CID 87923954) is ethyl 3-[[amino-(nitrosooxyamino)methylidene]amino]benzoate.
What is the SMILES notation for ethyl 3-[[amino-(nitrosooxyamino)methylidene]amino]benzoate?
The canonical SMILES for ethyl 3-[[amino-(nitrosooxyamino)methylidene]amino]benzoate is CCOC(=O)c1cccc(/N=C(\N)NON=O)c1.
What is the InChIKey of ethyl 3-[[amino-(nitrosooxyamino)methylidene]amino]benzoate?
The InChIKey is DTHIJGDMOLUTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c1-2-17-9(15)7-4-3-5-8(6-7)12-10(11)13-18-14-16/h3-6H,2H2,1H3,(H3,11,12,13).
What are the key properties of ethyl 3-[[amino-(nitrosooxyamino)methylidene]amino]benzoate?
ethyl 3-[[amino-(nitrosooxyamino)methylidene]amino]benzoate has a molecular weight of 252.23 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[amino-(nitrosooxyamino)methylidene]amino]benzoate is sourced from PubChem (CID 87923954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).