(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-iminoazanium

C5H7N2O4+ — CID 6332788

IUPAC(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-iminoazanium
SMILESCOC(=O)C(=[N+]=N)C(=O)OC
InChIInChI=1S/C5H7N2O4/c1-10-4(8)3(7-6)5(9)11-2/h6H,1-2H3/q+1
InChIKeyBBCBXUHKRCCXGO-UHFFFAOYSA-N
MW159.12 g/mol
LogP-0.99
Rot. Bonds2

About (1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-iminoazanium

(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-iminoazanium (PubChem CID 6332788) has the molecular formula C5H7N2O4+ and a molecular weight of 159.12 g/mol. Its IUPAC name is (1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-iminoazanium.

Molecular Properties

Compound Name(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-iminoazanium
PubChem CID6332788
Molecular FormulaC5H7N2O4+
Molecular Weight159.12 g/mol
Exact Mass159.04
IUPAC Name(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-iminoazanium
SMILESCOC(=O)C(=[N+]=N)C(=O)OC
InChIInChI=1S/C5H7N2O4/c1-10-4(8)3(7-6)5(9)11-2/h6H,1-2H3/q+1
InChIKeyBBCBXUHKRCCXGO-UHFFFAOYSA-N
XLogP-0.99
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.12
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

imino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium
CID 6331943
dimethyl oxalate
CID 11120
dimethyl oxalate;hydrochloride
CID 172754902
(E)-imino-[1-[2-[(2E)-2-iminoazaniumylidene-3-oxobutanoyl]oxyethoxy]-1,3-dioxobutan-2-ylidene]azanium
CID 20832015
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656
4-diazo-5-methoxy-3,5-dioxopentanoic acid
CID 137256579
bismuthane;methyl acetate
CID 174537209
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
CID 87704486
CID 87704486
2-methoxy-2-oxoacetic acid;bis(yttrium)
CID 58923801
ethane;2-methoxy-2-oxoacetic acid
CID 175061457

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-iminoazanium?
The IUPAC name of (1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-iminoazanium (CID 6332788) is (1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-iminoazanium.
What is the SMILES notation for (1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-iminoazanium?
The canonical SMILES for (1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-iminoazanium is COC(=O)C(=[N+]=N)C(=O)OC.
What is the InChIKey of (1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-iminoazanium?
The InChIKey is BBCBXUHKRCCXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N2O4/c1-10-4(8)3(7-6)5(9)11-2/h6H,1-2H3/q+1.
What are the key properties of (1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-iminoazanium?
(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-iminoazanium has a molecular weight of 159.12 g/mol, XLogP of -0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-iminoazanium is sourced from PubChem (CID 6332788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).