(2E,3S)-2-(methylhydrazinylidene)-3-nitro-3-(7-nitroquinoxalin-2-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide

C19H13F3N8O7 — CID 98394095

IUPAC(2E,3S)-2-(methylhydrazinylidene)-3-nitro-3-(7-nitroquinoxalin-2-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide
SMILESCN/N=C(/C(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])[C@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]
InChIInChI=1S/C19H13F3N8O7/c1-23-27-16(18(31)26-12-4-2-9(19(20,21)22)6-15(12)29(34)35)17(30(36)37)14-8-24-11-5-3-10(28(32)33)7-13(11)25-14/h2-8,17,23H,1H3,(H,26,31)/b27-16+/t17-/m0/s1
InChIKeyKKNHFQQLPYQEGG-DCMOEJRUSA-N
MW522.36 g/mol
LogP3.00
Rot. Bonds8

About (2E,3S)-2-(methylhydrazinylidene)-3-nitro-3-(7-nitroquinoxalin-2-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide

(2E,3S)-2-(methylhydrazinylidene)-3-nitro-3-(7-nitroquinoxalin-2-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide (PubChem CID 98394095) has the molecular formula C19H13F3N8O7 and a molecular weight of 522.36 g/mol. Its IUPAC name is (2E,3S)-2-(methylhydrazinylidene)-3-nitro-3-(7-nitroquinoxalin-2-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2E,3S)-2-(methylhydrazinylidene)-3-nitro-3-(7-nitroquinoxalin-2-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide
PubChem CID98394095
Molecular FormulaC19H13F3N8O7
Molecular Weight522.36 g/mol
Exact Mass522.09
IUPAC Name(2E,3S)-2-(methylhydrazinylidene)-3-nitro-3-(7-nitroquinoxalin-2-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide
SMILESCN/N=C(/C(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])[C@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]
InChIInChI=1S/C19H13F3N8O7/c1-23-27-16(18(31)26-12-4-2-9(19(20,21)22)6-15(12)29(34)35)17(30(36)37)14-8-24-11-5-3-10(28(32)33)7-13(11)25-14/h2-8,17,23H,1H3,(H,26,31)/b27-16+/t17-/m0/s1
InChIKeyKKNHFQQLPYQEGG-DCMOEJRUSA-N
XLogP3.00
TPSA208.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.36
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[(3R)-1-(2-cyano-4-nitroanilino)-3-nitro-3-(7-nitroquinoxalin-2-yl)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
CID 98385557
N-hydroxy-3-[(2E)-1-[hydroxy(oxido)azaniumyl]-3-[2-[hydroxy(oxido)azaniumyl]-4-(trifluoromethyl)anilino]-2-(methylhydrazinylidene)-3-oxopropyl]quinoxalin-6-amine oxide
CID 20844006
(2Z,3S)-N-(2,4-dichlorophenyl)-2-hydrazinylidene-3-nitro-3-quinoxalin-2-ylpropanamide
CID 92531166
(Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 39116534
dimethyl 2,6-bis[2-[(2,4-dinitrophenyl)hydrazinylidene]-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyridine-3,5-dicarboxylate
CID 11980322
2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549856
3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide
CID 106111799
N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6084867
4-[C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]phenol
CID 3257708
N-(2,4-dinitrophenyl)-2-methyl-7-(trifluoromethyl)quinolin-4-amine
CID 23477052
N-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 2748511
4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 90064329

Frequently Asked Questions

What is the IUPAC name of (2E,3S)-2-(methylhydrazinylidene)-3-nitro-3-(7-nitroquinoxalin-2-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2E,3S)-2-(methylhydrazinylidene)-3-nitro-3-(7-nitroquinoxalin-2-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide (CID 98394095) is (2E,3S)-2-(methylhydrazinylidene)-3-nitro-3-(7-nitroquinoxalin-2-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2E,3S)-2-(methylhydrazinylidene)-3-nitro-3-(7-nitroquinoxalin-2-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2E,3S)-2-(methylhydrazinylidene)-3-nitro-3-(7-nitroquinoxalin-2-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide is CN/N=C(/C(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])[C@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-].
What is the InChIKey of (2E,3S)-2-(methylhydrazinylidene)-3-nitro-3-(7-nitroquinoxalin-2-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is KKNHFQQLPYQEGG-DCMOEJRUSA-N. The full InChI is InChI=1S/C19H13F3N8O7/c1-23-27-16(18(31)26-12-4-2-9(19(20,21)22)6-15(12)29(34)35)17(30(36)37)14-8-24-11-5-3-10(28(32)33)7-13(11)25-14/h2-8,17,23H,1H3,(H,26,31)/b27-16+/t17-/m0/s1.
What are the key properties of (2E,3S)-2-(methylhydrazinylidene)-3-nitro-3-(7-nitroquinoxalin-2-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide?
(2E,3S)-2-(methylhydrazinylidene)-3-nitro-3-(7-nitroquinoxalin-2-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 522.36 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3S)-2-(methylhydrazinylidene)-3-nitro-3-(7-nitroquinoxalin-2-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 98394095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).