N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide

C25H16N6O3 — CID 4963098

IUPACN-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide
SMILESN#Cc1c(NC(=O)c2cccc([N+](=O)[O-])c2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIInChI=1S/C25H16N6O3/c26-14-19-22-24(28-21-12-5-4-11-20(21)27-22)30(15-16-7-2-1-3-8-16)23(19)29-25(32)17-9-6-10-18(13-17)31(33)34/h1-13H,15H2,(H,29,32)
InChIKeyIDUPCCHANVPSCC-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.66
Rot. Bonds5

About N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide

N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide (PubChem CID 4963098) has the molecular formula C25H16N6O3 and a molecular weight of 448.44 g/mol. Its IUPAC name is N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide
PubChem CID4963098
Molecular FormulaC25H16N6O3
Molecular Weight448.44 g/mol
Exact Mass448.13
IUPAC NameN-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide
SMILESN#Cc1c(NC(=O)c2cccc([N+](=O)[O-])c2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIInChI=1S/C25H16N6O3/c26-14-19-22-24(28-21-12-5-4-11-20(21)27-22)30(15-16-7-2-1-3-8-16)23(19)29-25(32)17-9-6-10-18(13-17)31(33)34/h1-13H,15H2,(H,29,32)
InChIKeyIDUPCCHANVPSCC-UHFFFAOYSA-N
XLogP4.66
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide
CID 2377801
N-(3-cyano-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl)furan-2-carboxamide
CID 3838457
ethyl 1-benzyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3726757
N-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide
CID 4101144
5-bromo-N-[3-cyano-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide
CID 2328276
2-chloro-N-[3-cyano-1-[2-(3-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide
CID 139017395
N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 19337445
N-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-3-bromobenzamide
CID 2383933
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-(3-amino-1-benzylpyrrolo[3,2-b]quinoxalin-2-yl)furan-2-carboxamide
CID 70292168
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide
CID 26841223
N-benzyl-3-nitro(11C)benzamide
CID 71606846

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide?
The IUPAC name of N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide (CID 4963098) is N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide?
The canonical SMILES for N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide is N#Cc1c(NC(=O)c2cccc([N+](=O)[O-])c2)n(Cc2ccccc2)c2nc3ccccc3nc12.
What is the InChIKey of N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide?
The InChIKey is IDUPCCHANVPSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N6O3/c26-14-19-22-24(28-21-12-5-4-11-20(21)27-22)30(15-16-7-2-1-3-8-16)23(19)29-25(32)17-9-6-10-18(13-17)31(33)34/h1-13H,15H2,(H,29,32).
What are the key properties of N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide?
N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide has a molecular weight of 448.44 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 4963098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).