(3-ethoxy-3-oxopropanimidoyl)imino-iminoazanium

C5H9N4O2+ — CID 162292159

IUPAC(3-ethoxy-3-oxopropanimidoyl)imino-iminoazanium
SMILES[H]/N=C(/CC(=O)OCC)N=[N+]=N
InChIInChI=1S/C5H9N4O2/c1-2-11-5(10)3-4(6)8-9-7/h6-7H,2-3H2,1H3/q+1/b6-4-
InChIKeySOYJYBNPQUTWFX-XQRVVYSFSA-N
MW157.15 g/mol
LogP0.47
Rot. Bonds3

About (3-ethoxy-3-oxopropanimidoyl)imino-iminoazanium

(3-ethoxy-3-oxopropanimidoyl)imino-iminoazanium (PubChem CID 162292159) has the molecular formula C5H9N4O2+ and a molecular weight of 157.15 g/mol. Its IUPAC name is (3-ethoxy-3-oxopropanimidoyl)imino-iminoazanium.

Molecular Properties

Compound Name(3-ethoxy-3-oxopropanimidoyl)imino-iminoazanium
PubChem CID162292159
Molecular FormulaC5H9N4O2+
Molecular Weight157.15 g/mol
Exact Mass157.07
IUPAC Name(3-ethoxy-3-oxopropanimidoyl)imino-iminoazanium
SMILES[H]/N=C(/CC(=O)OCC)N=[N+]=N
InChIInChI=1S/C5H9N4O2/c1-2-11-5(10)3-4(6)8-9-7/h6-7H,2-3H2,1H3/q+1/b6-4-
InChIKeySOYJYBNPQUTWFX-XQRVVYSFSA-N
XLogP0.47
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.15
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-imino-3-oxobutanoate
CID 91505562
ethyl 3-iminohexanoate
CID 21426807
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride
CID 160619856
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
diethyl 3-imino-2-isocyanopentanedioate
CID 90849207
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
ethyl 3-[hydroxy(methyl)amino]-3-oxopropanoate
CID 10057807
(Z)-4-amino-6-ethoxy-2-imino-6-oxohex-3-enoic acid
CID 142996179

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-oxopropanimidoyl)imino-iminoazanium?
The IUPAC name of (3-ethoxy-3-oxopropanimidoyl)imino-iminoazanium (CID 162292159) is (3-ethoxy-3-oxopropanimidoyl)imino-iminoazanium.
What is the SMILES notation for (3-ethoxy-3-oxopropanimidoyl)imino-iminoazanium?
The canonical SMILES for (3-ethoxy-3-oxopropanimidoyl)imino-iminoazanium is [H]/N=C(/CC(=O)OCC)N=[N+]=N.
What is the InChIKey of (3-ethoxy-3-oxopropanimidoyl)imino-iminoazanium?
The InChIKey is SOYJYBNPQUTWFX-XQRVVYSFSA-N. The full InChI is InChI=1S/C5H9N4O2/c1-2-11-5(10)3-4(6)8-9-7/h6-7H,2-3H2,1H3/q+1/b6-4-.
What are the key properties of (3-ethoxy-3-oxopropanimidoyl)imino-iminoazanium?
(3-ethoxy-3-oxopropanimidoyl)imino-iminoazanium has a molecular weight of 157.15 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3-oxopropanimidoyl)imino-iminoazanium is sourced from PubChem (CID 162292159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).