ethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate

C24H22N6O10 — CID 11979462

IUPACethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
SMILESCCOC(=O)/C=C1/Nc2cc([N+](=O)[O-])ccc2NC1=O.CCOC(=O)/C=C1/Nc2ccc([N+](=O)[O-])cc2NC1=O
InChIInChI=1S/2C12H11N3O5/c1-2-20-11(16)6-10-12(17)14-8-4-3-7(15(18)19)5-9(8)13-10;1-2-20-11(16)6-10-12(17)14-9-5-7(15(18)19)3-4-8(9)13-10/h2*3-6,13H,2H2,1H3,(H,14,17)/b2*10-6+
InChIKeyHCABLNIXSJNPOO-BKJYBGOFSA-N
MW554.47 g/mol
LogP2.81
Rot. Bonds6

About ethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate

ethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate (PubChem CID 11979462) has the molecular formula C24H22N6O10 and a molecular weight of 554.47 g/mol. Its IUPAC name is ethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
PubChem CID11979462
Molecular FormulaC24H22N6O10
Molecular Weight554.47 g/mol
Exact Mass554.14
IUPAC Nameethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
SMILESCCOC(=O)/C=C1/Nc2cc([N+](=O)[O-])ccc2NC1=O.CCOC(=O)/C=C1/Nc2ccc([N+](=O)[O-])cc2NC1=O
InChIInChI=1S/2C12H11N3O5/c1-2-20-11(16)6-10-12(17)14-8-4-3-7(15(18)19)5-9(8)13-10;1-2-20-11(16)6-10-12(17)14-9-5-7(15(18)19)3-4-8(9)13-10/h2*3-6,13H,2H2,1H3,(H,14,17)/b2*10-6+
InChIKeyHCABLNIXSJNPOO-BKJYBGOFSA-N
XLogP2.81
TPSA221.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.47
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate 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

3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
CID 3128964
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10869676
ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate
CID 15984069
ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate
CID 54712850
ethyl (2Z)-2-(6-nitro-4H-chromen-3-ylidene)acetate
CID 70051068
ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate
CID 139094769
ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate
CID 134125641
8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
CID 5252616
ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate
CID 112705133
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
ethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
CID 132502967

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate (CID 11979462) is ethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate is CCOC(=O)/C=C1/Nc2cc([N+](=O)[O-])ccc2NC1=O.CCOC(=O)/C=C1/Nc2ccc([N+](=O)[O-])cc2NC1=O.
What is the InChIKey of ethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate?
The InChIKey is HCABLNIXSJNPOO-BKJYBGOFSA-N. The full InChI is InChI=1S/2C12H11N3O5/c1-2-20-11(16)6-10-12(17)14-8-4-3-7(15(18)19)5-9(8)13-10;1-2-20-11(16)6-10-12(17)14-9-5-7(15(18)19)3-4-8(9)13-10/h2*3-6,13H,2H2,1H3,(H,14,17)/b2*10-6+.
What are the key properties of ethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate?
ethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate has a molecular weight of 554.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate is sourced from PubChem (CID 11979462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).