(2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile

C16H10N4O3 — CID 98000084

IUPAC(2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile
SMILESN#C[C@H](c1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C16H10N4O3/c17-9-12(10-4-2-1-3-5-10)15-16(21)19-14-8-11(20(22)23)6-7-13(14)18-15/h1-8,12H,(H,19,21)/t12-/m1/s1
InChIKeyHTNRLIBJOFXXPT-GFCCVEGCSA-N
MW306.28 g/mol
LogP2.49
Rot. Bonds3

About (2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile

(2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile (PubChem CID 98000084) has the molecular formula C16H10N4O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is (2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile.

Molecular Properties

Compound Name(2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile
PubChem CID98000084
Molecular FormulaC16H10N4O3
Molecular Weight306.28 g/mol
Exact Mass306.08
IUPAC Name(2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile
SMILESN#C[C@H](c1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C16H10N4O3/c17-9-12(10-4-2-1-3-5-10)15-16(21)19-14-8-11(20(22)23)6-7-13(14)18-15/h1-8,12H,(H,19,21)/t12-/m1/s1
InChIKeyHTNRLIBJOFXXPT-GFCCVEGCSA-N
XLogP2.49
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-nitro-3-phenyl-1H-quinoxalin-2-one
CID 10754287
3-[(Z)-2-hydroxy-2-phenylethenyl]-7-nitro-1H-quinoxalin-2-one
CID 135493783
methyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate
CID 92525513
2-chloro-6-nitro-1H-benzimidazole;ethane
CID 144800712
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
6-nitro-2-[(Z)-2-phenylethenyl]-1H-benzimidazole
CID 92970296
2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid
CID 767026
4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43890144
3-[(Z)-C-[hydroxy-[4-[(2Z)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 135499182
3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 136754470
methyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate
CID 92525477
2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine
CID 136828543

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile?
The IUPAC name of (2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile (CID 98000084) is (2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile.
What is the SMILES notation for (2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile?
The canonical SMILES for (2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile is N#C[C@H](c1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O.
What is the InChIKey of (2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile?
The InChIKey is HTNRLIBJOFXXPT-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H10N4O3/c17-9-12(10-4-2-1-3-5-10)15-16(21)19-14-8-11(20(22)23)6-7-13(14)18-15/h1-8,12H,(H,19,21)/t12-/m1/s1.
What are the key properties of (2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile?
(2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile has a molecular weight of 306.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile is sourced from PubChem (CID 98000084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).