(E)-imino-[1-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-1-oxobutan-2-ylidene]azanium

C9H15N2O4+ — CID 20831968

IUPAC(E)-imino-[1-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-1-oxobutan-2-ylidene]azanium
SMILESCOC(=O)C(CCC1(C)OCCO1)=[N+]=N
InChIInChI=1S/C9H15N2O4/c1-9(14-5-6-15-9)4-3-7(11-10)8(12)13-2/h10H,3-6H2,1-2H3/q+1
InChIKeyQPMZGQWPXBOSRM-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.38
Rot. Bonds4

About (E)-imino-[1-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-1-oxobutan-2-ylidene]azanium

(E)-imino-[1-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-1-oxobutan-2-ylidene]azanium (PubChem CID 20831968) has the molecular formula C9H15N2O4+ and a molecular weight of 215.23 g/mol. Its IUPAC name is (E)-imino-[1-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-1-oxobutan-2-ylidene]azanium.

Molecular Properties

Compound Name(E)-imino-[1-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-1-oxobutan-2-ylidene]azanium
PubChem CID20831968
Molecular FormulaC9H15N2O4+
Molecular Weight215.23 g/mol
Exact Mass215.10
IUPAC Name(E)-imino-[1-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-1-oxobutan-2-ylidene]azanium
SMILESCOC(=O)C(CCC1(C)OCCO1)=[N+]=N
InChIInChI=1S/C9H15N2O4/c1-9(14-5-6-15-9)4-3-7(11-10)8(12)13-2/h10H,3-6H2,1-2H3/q+1
InChIKeyQPMZGQWPXBOSRM-UHFFFAOYSA-N
XLogP0.38
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Se-methyl 3-(2-methyl-1,3-dioxolan-2-yl)propaneselenoate
CID 13496983
methyl N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]carbamate
CID 57358884
2-methyl-2-(3-methylbut-3-enyl)-1,3-dioxolane
CID 130120416
[2-(2-methyl-1,3-dioxolan-2-yl)acetyl] 2-(2-methyl-1,3-dioxolan-2-yl)acetate
CID 154641855
(4S,5S)-5-hydroxy-4,6-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one
CID 23583269
1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-propylurea
CID 110359336
3,5-dimethoxy-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]benzamide
CID 110359281
(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-iminoazanium
CID 6332788
N-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-N-(3-oxobutyl)acetamide
CID 20642171
3-methoxy-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]benzamide
CID 110359279
1,1,2,2-tetradeuterio-3-(2-methyl-1,3-dioxolan-2-yl)propan-1-ol
CID 46782226
[dimethyl-[(3S)-3-methyl-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]oxiran-2-yl]silyl]oxy-dimethyl-[(3S)-3-methyl-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]oxiran-2-yl]silane
CID 11005630

Frequently Asked Questions

What is the IUPAC name of (E)-imino-[1-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-1-oxobutan-2-ylidene]azanium?
The IUPAC name of (E)-imino-[1-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-1-oxobutan-2-ylidene]azanium (CID 20831968) is (E)-imino-[1-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-1-oxobutan-2-ylidene]azanium.
What is the SMILES notation for (E)-imino-[1-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-1-oxobutan-2-ylidene]azanium?
The canonical SMILES for (E)-imino-[1-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-1-oxobutan-2-ylidene]azanium is COC(=O)C(CCC1(C)OCCO1)=[N+]=N.
What is the InChIKey of (E)-imino-[1-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-1-oxobutan-2-ylidene]azanium?
The InChIKey is QPMZGQWPXBOSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2O4/c1-9(14-5-6-15-9)4-3-7(11-10)8(12)13-2/h10H,3-6H2,1-2H3/q+1.
What are the key properties of (E)-imino-[1-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-1-oxobutan-2-ylidene]azanium?
(E)-imino-[1-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-1-oxobutan-2-ylidene]azanium has a molecular weight of 215.23 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-imino-[1-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-1-oxobutan-2-ylidene]azanium is sourced from PubChem (CID 20831968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).