imino-[1-methoxy-3-(3-nitrophenyl)-1,3-dioxopropan-2-ylidene]azanium

C10H8N3O5+ — CID 6331940

IUPACimino-[1-methoxy-3-(3-nitrophenyl)-1,3-dioxopropan-2-ylidene]azanium
SMILESCOC(=O)C(=[N+]=N)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H8N3O5/c1-18-10(15)8(12-11)9(14)6-3-2-4-7(5-6)13(16)17/h2-5,11H,1H3/q+1
InChIKeyQZOBEKIFURTWFP-UHFFFAOYSA-N
MW250.19 g/mol
LogP0.63
Rot. Bonds4

About imino-[1-methoxy-3-(3-nitrophenyl)-1,3-dioxopropan-2-ylidene]azanium

imino-[1-methoxy-3-(3-nitrophenyl)-1,3-dioxopropan-2-ylidene]azanium (PubChem CID 6331940) has the molecular formula C10H8N3O5+ and a molecular weight of 250.19 g/mol. Its IUPAC name is imino-[1-methoxy-3-(3-nitrophenyl)-1,3-dioxopropan-2-ylidene]azanium.

Molecular Properties

Compound Nameimino-[1-methoxy-3-(3-nitrophenyl)-1,3-dioxopropan-2-ylidene]azanium
PubChem CID6331940
Molecular FormulaC10H8N3O5+
Molecular Weight250.19 g/mol
Exact Mass250.05
IUPAC Nameimino-[1-methoxy-3-(3-nitrophenyl)-1,3-dioxopropan-2-ylidene]azanium
SMILESCOC(=O)C(=[N+]=N)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H8N3O5/c1-18-10(15)8(12-11)9(14)6-3-2-4-7(5-6)13(16)17/h2-5,11H,1H3/q+1
InChIKeyQZOBEKIFURTWFP-UHFFFAOYSA-N
XLogP0.63
TPSA124.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', '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'}

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Related Compounds

ethane;methyl 3-nitrobenzoate
CID 166455377
4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate
CID 4089070
2-diazo-1-(3-nitrophenyl)propan-1-one
CID 174469217
1,3-dinitrobenzene;methyl benzoate
CID 174443884
N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
CID 146170231
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
2-methoxy-2-(3-nitrophenyl)ethenol
CID 71420085
methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate
CID 6516814
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
methyl 4-(3-nitrophenyl)-4-oxobut-2-enoate
CID 165356420
methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate
CID 91622412
methyl 3-(3-nitrophenyl)but-2-enoate
CID 123494832

Frequently Asked Questions

What is the IUPAC name of imino-[1-methoxy-3-(3-nitrophenyl)-1,3-dioxopropan-2-ylidene]azanium?
The IUPAC name of imino-[1-methoxy-3-(3-nitrophenyl)-1,3-dioxopropan-2-ylidene]azanium (CID 6331940) is imino-[1-methoxy-3-(3-nitrophenyl)-1,3-dioxopropan-2-ylidene]azanium.
What is the SMILES notation for imino-[1-methoxy-3-(3-nitrophenyl)-1,3-dioxopropan-2-ylidene]azanium?
The canonical SMILES for imino-[1-methoxy-3-(3-nitrophenyl)-1,3-dioxopropan-2-ylidene]azanium is COC(=O)C(=[N+]=N)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of imino-[1-methoxy-3-(3-nitrophenyl)-1,3-dioxopropan-2-ylidene]azanium?
The InChIKey is QZOBEKIFURTWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N3O5/c1-18-10(15)8(12-11)9(14)6-3-2-4-7(5-6)13(16)17/h2-5,11H,1H3/q+1.
What are the key properties of imino-[1-methoxy-3-(3-nitrophenyl)-1,3-dioxopropan-2-ylidene]azanium?
imino-[1-methoxy-3-(3-nitrophenyl)-1,3-dioxopropan-2-ylidene]azanium has a molecular weight of 250.19 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[1-methoxy-3-(3-nitrophenyl)-1,3-dioxopropan-2-ylidene]azanium is sourced from PubChem (CID 6331940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).