N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)benzamide

C16H10N4O3 — CID 141442268

IUPACN-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)benzamide
SMILESN#Cc1c(NC(=O)c2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C16H10N4O3/c17-10-14-15(18-16(21)11-6-2-1-3-7-11)20(23)13-9-5-4-8-12(13)19(14)22/h1-9H,(H,18,21)
InChIKeyGFZBWQYZUXFAQC-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.23
Rot. Bonds2

About N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)benzamide

N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)benzamide (PubChem CID 141442268) has the molecular formula C16H10N4O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)benzamide.

Molecular Properties

Compound NameN-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)benzamide
PubChem CID141442268
Molecular FormulaC16H10N4O3
Molecular Weight306.28 g/mol
Exact Mass306.08
IUPAC NameN-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)benzamide
SMILESN#Cc1c(NC(=O)c2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C16H10N4O3/c17-10-14-15(18-16(21)11-6-2-1-3-7-11)20(23)13-9-5-4-8-12(13)19(14)22/h1-9H,(H,18,21)
InChIKeyGFZBWQYZUXFAQC-UHFFFAOYSA-N
XLogP1.23
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)-4-methoxybenzamide
CID 141442262
N-(3-cyano-5-phenylfuran-2-yl)benzamide
CID 730897
N-(3-chloro-2-cyanophenyl)benzamide
CID 102229158
N-[4-(2-cyanoanilino)phenyl]benzamide
CID 112989829
N-(5-cyano-2-pyridinyl)benzamide
CID 23072953
N-carbonocyanidoylbenzamide
CID 121227366
N-pyrimidin-2-ylbenzamide
CID 638481
N-[4-[(4-cyanophenyl)diazenyl]phenyl]benzamide
CID 58861214
N-(3-cyano-4-methylfuran-2-yl)benzamide
CID 13416964
molecular hydrogen;N-phenylbenzamide
CID 145238042
N-pyrimidin-2-ylbenzamide;silver
CID 175574792
N-(6-cyano-1,3-benzodioxol-5-yl)benzamide
CID 175888730

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)benzamide?
The IUPAC name of N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)benzamide (CID 141442268) is N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)benzamide.
What is the SMILES notation for N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)benzamide?
The canonical SMILES for N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)benzamide is N#Cc1c(NC(=O)c2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-].
What is the InChIKey of N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)benzamide?
The InChIKey is GFZBWQYZUXFAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O3/c17-10-14-15(18-16(21)11-6-2-1-3-7-11)20(23)13-9-5-4-8-12(13)19(14)22/h1-9H,(H,18,21).
What are the key properties of N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)benzamide?
N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)benzamide has a molecular weight of 306.28 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)benzamide is sourced from PubChem (CID 141442268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).