[6-[(4S)-4-methyl-5-oxo-4-propan-2-ylimidazolidin-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dioxidoazanium

C13H16N3O3- — CID 163144138

IUPAC[6-[(4S)-4-methyl-5-oxo-4-propan-2-ylimidazolidin-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dioxidoazanium
SMILESCC(C)[C@]1(C)NC(=C2C=CC=CC2=[N+]([O-])[O-])NC1=O
InChIInChI=1S/C13H16N3O3/c1-8(2)13(3)12(17)14-11(15-13)9-6-4-5-7-10(9)16(18)19/h4-8,15H,1-3H3,(H-,14,17,18,19)/q-1/t13-/m0/s1
InChIKeyFXOHXUOQZCTNMP-ZDUSSCGKSA-N
MW262.29 g/mol
LogP0.91
Rot. Bonds1

About [6-[(4S)-4-methyl-5-oxo-4-propan-2-ylimidazolidin-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dioxidoazanium

[6-[(4S)-4-methyl-5-oxo-4-propan-2-ylimidazolidin-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dioxidoazanium (PubChem CID 163144138) has the molecular formula C13H16N3O3- and a molecular weight of 262.29 g/mol. Its IUPAC name is [6-[(4S)-4-methyl-5-oxo-4-propan-2-ylimidazolidin-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dioxidoazanium.

Molecular Properties

Compound Name[6-[(4S)-4-methyl-5-oxo-4-propan-2-ylimidazolidin-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dioxidoazanium
PubChem CID163144138
Molecular FormulaC13H16N3O3-
Molecular Weight262.29 g/mol
Exact Mass262.12
IUPAC Name[6-[(4S)-4-methyl-5-oxo-4-propan-2-ylimidazolidin-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dioxidoazanium
SMILESCC(C)[C@]1(C)NC(=C2C=CC=CC2=[N+]([O-])[O-])NC1=O
InChIInChI=1S/C13H16N3O3/c1-8(2)13(3)12(17)14-11(15-13)9-6-4-5-7-10(9)16(18)19/h4-8,15H,1-3H3,(H-,14,17,18,19)/q-1/t13-/m0/s1
InChIKeyFXOHXUOQZCTNMP-ZDUSSCGKSA-N
XLogP0.91
TPSA90.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-[(4S)-4-methyl-5-oxo-4-propan-2-ylimidazolidin-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dioxidoazanium with MolForge

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Related Compounds

(5S)-5-methyl-5-propan-2-yl-2-sulfanylideneimidazolidin-4-one
CID 139085548
(3R,6S)-3-methyl-3,6-di(propan-2-yl)piperazine-2,5-dione
CID 16726027
7-amino-7-methyl-1H-azepin-2-one
CID 90959063
6-fluoro-6-nitrocyclohexa-2,4-dien-1-one
CID 45090652
3-(2-aminobutyl)-5-methyl-5-propan-2-ylimidazolidine-2,4-dione
CID 82148488
3-(3-aminopropyl)-5-methyl-5-propan-2-ylimidazolidine-2,4-dione
CID 82147926
(5S)-3-[(3-fluorophenyl)methyl]-5-methyl-5-propan-2-ylimidazolidine-2,4-dione
CID 94191065
5-but-3-en-2-yl-4-ethyl-3,4-dimethyl-3-(nitromethyl)-5-propan-2-yl-1-propylcyclopentene
CID 163458847
5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one
CID 106702245
(3S)-3,5,5-trimethyl-3-propan-2-ylpyrrolidin-2-one
CID 165387418
4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-5-propan-2-yl-1H-pyrrol-2-one
CID 59930872
3-(4-methyl-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)propanethioamide
CID 82148892

Frequently Asked Questions

What is the IUPAC name of [6-[(4S)-4-methyl-5-oxo-4-propan-2-ylimidazolidin-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dioxidoazanium?
The IUPAC name of [6-[(4S)-4-methyl-5-oxo-4-propan-2-ylimidazolidin-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dioxidoazanium (CID 163144138) is [6-[(4S)-4-methyl-5-oxo-4-propan-2-ylimidazolidin-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dioxidoazanium.
What is the SMILES notation for [6-[(4S)-4-methyl-5-oxo-4-propan-2-ylimidazolidin-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dioxidoazanium?
The canonical SMILES for [6-[(4S)-4-methyl-5-oxo-4-propan-2-ylimidazolidin-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dioxidoazanium is CC(C)[C@]1(C)NC(=C2C=CC=CC2=[N+]([O-])[O-])NC1=O.
What is the InChIKey of [6-[(4S)-4-methyl-5-oxo-4-propan-2-ylimidazolidin-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dioxidoazanium?
The InChIKey is FXOHXUOQZCTNMP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16N3O3/c1-8(2)13(3)12(17)14-11(15-13)9-6-4-5-7-10(9)16(18)19/h4-8,15H,1-3H3,(H-,14,17,18,19)/q-1/t13-/m0/s1.
What are the key properties of [6-[(4S)-4-methyl-5-oxo-4-propan-2-ylimidazolidin-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dioxidoazanium?
[6-[(4S)-4-methyl-5-oxo-4-propan-2-ylimidazolidin-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dioxidoazanium has a molecular weight of 262.29 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4S)-4-methyl-5-oxo-4-propan-2-ylimidazolidin-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dioxidoazanium is sourced from PubChem (CID 163144138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).