diethyl 2-[(6-chloro-3-oxo-2,4-dihydroquinoxalin-1-yl)methylidene]propanedioate

C16H17ClN2O5 — CID 139216848

IUPACdiethyl 2-[(6-chloro-3-oxo-2,4-dihydroquinoxalin-1-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=CN1CC(=O)Nc2cc(Cl)ccc21)C(=O)OCC
InChIInChI=1S/C16H17ClN2O5/c1-3-23-15(21)11(16(22)24-4-2)8-19-9-14(20)18-12-7-10(17)5-6-13(12)19/h5-8H,3-4,9H2,1-2H3,(H,18,20)
InChIKeyRIBIPSGVPDQZFB-UHFFFAOYSA-N
MW352.77 g/mol
LogP2.11
Rot. Bonds5

About diethyl 2-[(6-chloro-3-oxo-2,4-dihydroquinoxalin-1-yl)methylidene]propanedioate

diethyl 2-[(6-chloro-3-oxo-2,4-dihydroquinoxalin-1-yl)methylidene]propanedioate (PubChem CID 139216848) has the molecular formula C16H17ClN2O5 and a molecular weight of 352.77 g/mol. Its IUPAC name is diethyl 2-[(6-chloro-3-oxo-2,4-dihydroquinoxalin-1-yl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(6-chloro-3-oxo-2,4-dihydroquinoxalin-1-yl)methylidene]propanedioate
PubChem CID139216848
Molecular FormulaC16H17ClN2O5
Molecular Weight352.77 g/mol
Exact Mass352.08
IUPAC Namediethyl 2-[(6-chloro-3-oxo-2,4-dihydroquinoxalin-1-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=CN1CC(=O)Nc2cc(Cl)ccc21)C(=O)OCC
InChIInChI=1S/C16H17ClN2O5/c1-3-23-15(21)11(16(22)24-4-2)8-19-9-14(20)18-12-7-10(17)5-6-13(12)19/h5-8H,3-4,9H2,1-2H3,(H,18,20)
InChIKeyRIBIPSGVPDQZFB-UHFFFAOYSA-N
XLogP2.11
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methylidene]propanedioate
CID 46274555
diethyl 2-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate
CID 92687585
ethyl 6,7-dichloro-3-oxo-2,4-dihydroquinoxaline-1-carboxylate
CID 70574945
2-(6-chloro-3-oxo-2,4-dihydroquinoxalin-1-yl)acetaldehyde
CID 83849997
diethyl 2-[[(3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)amino]methylidene]propanedioate
CID 135747182
9-chloro-1-methyl-5,7-dihydropyrazolo[1,2-a][1,2,5]benzotriazepine-3,6-dione
CID 155809683
6-chloro-3,4-dihydro-1H-quinolin-2-one;ethyl acetate
CID 161287321
ethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate
CID 13295304
N-(3-amino-2,2-dimethylpropyl)-1-(4-chlorobenzoyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 23824577
ethyl 7-chloro-5-hydroxy-2-oxo-1,3-dihydro-1-benzazepine-4-carboxylate
CID 69283882
1-(4-chloro-2-methylphenyl)imidazolidine-2,4-dione
CID 15382317
ethyl 2-(4-chlorophenyl)-3-piperazin-1-ylprop-2-enoate
CID 56625336

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(6-chloro-3-oxo-2,4-dihydroquinoxalin-1-yl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(6-chloro-3-oxo-2,4-dihydroquinoxalin-1-yl)methylidene]propanedioate (CID 139216848) is diethyl 2-[(6-chloro-3-oxo-2,4-dihydroquinoxalin-1-yl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(6-chloro-3-oxo-2,4-dihydroquinoxalin-1-yl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(6-chloro-3-oxo-2,4-dihydroquinoxalin-1-yl)methylidene]propanedioate is CCOC(=O)C(=CN1CC(=O)Nc2cc(Cl)ccc21)C(=O)OCC.
What is the InChIKey of diethyl 2-[(6-chloro-3-oxo-2,4-dihydroquinoxalin-1-yl)methylidene]propanedioate?
The InChIKey is RIBIPSGVPDQZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O5/c1-3-23-15(21)11(16(22)24-4-2)8-19-9-14(20)18-12-7-10(17)5-6-13(12)19/h5-8H,3-4,9H2,1-2H3,(H,18,20).
What are the key properties of diethyl 2-[(6-chloro-3-oxo-2,4-dihydroquinoxalin-1-yl)methylidene]propanedioate?
diethyl 2-[(6-chloro-3-oxo-2,4-dihydroquinoxalin-1-yl)methylidene]propanedioate has a molecular weight of 352.77 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(6-chloro-3-oxo-2,4-dihydroquinoxalin-1-yl)methylidene]propanedioate is sourced from PubChem (CID 139216848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).