3-amino-1,4-dioxido-6-(trifluoromethoxy)quinoxaline-1,4-diium-2-carbonitrile

C10H5F3N4O3 — CID 135432846

IUPAC3-amino-1,4-dioxido-6-(trifluoromethoxy)quinoxaline-1,4-diium-2-carbonitrile
SMILESN#Cc1c(N)[n+]([O-])c2cc(OC(F)(F)F)ccc2[n+]1[O-]
InChIInChI=1S/C10H5F3N4O3/c11-10(12,13)20-5-1-2-6-7(3-5)17(19)9(15)8(4-14)16(6)18/h1-3H,15H2
InChIKeyKWYZJQNYXAOTFP-UHFFFAOYSA-N
MW286.17 g/mol
LogP0.46
Rot. Bonds1

About 3-amino-1,4-dioxido-6-(trifluoromethoxy)quinoxaline-1,4-diium-2-carbonitrile

3-amino-1,4-dioxido-6-(trifluoromethoxy)quinoxaline-1,4-diium-2-carbonitrile (PubChem CID 135432846) has the molecular formula C10H5F3N4O3 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-amino-1,4-dioxido-6-(trifluoromethoxy)quinoxaline-1,4-diium-2-carbonitrile.

Molecular Properties

Compound Name3-amino-1,4-dioxido-6-(trifluoromethoxy)quinoxaline-1,4-diium-2-carbonitrile
PubChem CID135432846
Molecular FormulaC10H5F3N4O3
Molecular Weight286.17 g/mol
Exact Mass286.03
IUPAC Name3-amino-1,4-dioxido-6-(trifluoromethoxy)quinoxaline-1,4-diium-2-carbonitrile
SMILESN#Cc1c(N)[n+]([O-])c2cc(OC(F)(F)F)ccc2[n+]1[O-]
InChIInChI=1S/C10H5F3N4O3/c11-10(12,13)20-5-1-2-6-7(3-5)17(19)9(15)8(4-14)16(6)18/h1-3H,15H2
InChIKeyKWYZJQNYXAOTFP-UHFFFAOYSA-N
XLogP0.46
TPSA112.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(Diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
CID 135513732
3-Amino-7-methoxyquinoxaline-2-carboxamide 1,4-dioxide
CID 135416164
6-Methoxy-3-phenylquinoxalin-2-amine 1,4-dioxide
CID 135503389
3-Amino-7-chloro-1,4-dihydroxy-6-methoxyquinoxaline-2-carbonitrile
CID 135516676
3-[3-(Dimethylamino)propylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
CID 135528645
3-Amino-6-methoxy-8-nitro-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
CID 136094225
2-Quinoxalinecarbonitrile, 3-amino-6-chloro-7-methoxy-, 1,4-dioxide
CID 136136560
2-N,3-N-dibutyl-6-methoxyquinoxaline-2,3-diamine
CID 118726546
3-Amino-7-methoxyquinoxaline-2-carbonitrile 1,4-dioxide
CID 135411170
6-methoxy-2-N,3-N-bis[4-(trifluoromethoxy)phenyl]quinoxaline-2,3-diamine
CID 155541028
isopropyl N-(3-cyano-6-methoxy-1,4-dioxido-quinoxaline-1,4-diium-2-yl)carbamate
CID 135440613
3-Amino-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
CID 135469324

Frequently Asked Questions

What is the IUPAC name of 3-amino-1,4-dioxido-6-(trifluoromethoxy)quinoxaline-1,4-diium-2-carbonitrile?
The IUPAC name of 3-amino-1,4-dioxido-6-(trifluoromethoxy)quinoxaline-1,4-diium-2-carbonitrile (CID 135432846) is 3-amino-1,4-dioxido-6-(trifluoromethoxy)quinoxaline-1,4-diium-2-carbonitrile.
What is the SMILES notation for 3-amino-1,4-dioxido-6-(trifluoromethoxy)quinoxaline-1,4-diium-2-carbonitrile?
The canonical SMILES for 3-amino-1,4-dioxido-6-(trifluoromethoxy)quinoxaline-1,4-diium-2-carbonitrile is N#Cc1c(N)[n+]([O-])c2cc(OC(F)(F)F)ccc2[n+]1[O-].
What is the InChIKey of 3-amino-1,4-dioxido-6-(trifluoromethoxy)quinoxaline-1,4-diium-2-carbonitrile?
The InChIKey is KWYZJQNYXAOTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N4O3/c11-10(12,13)20-5-1-2-6-7(3-5)17(19)9(15)8(4-14)16(6)18/h1-3H,15H2.
What are the key properties of 3-amino-1,4-dioxido-6-(trifluoromethoxy)quinoxaline-1,4-diium-2-carbonitrile?
3-amino-1,4-dioxido-6-(trifluoromethoxy)quinoxaline-1,4-diium-2-carbonitrile has a molecular weight of 286.17 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,4-dioxido-6-(trifluoromethoxy)quinoxaline-1,4-diium-2-carbonitrile is sourced from PubChem (CID 135432846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).