methyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate

C12H9N3O3 — CID 10514354

IUPACmethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
SMILESCOC(=O)/C(C#N)=C1\Nc2ccccc2NC1=O
InChIInChI=1S/C12H9N3O3/c1-18-12(17)7(6-13)10-11(16)15-9-5-3-2-4-8(9)14-10/h2-5,14H,1H3,(H,15,16)/b10-7-
InChIKeyLQHYOMDLRFAFIC-YFHOEESVSA-N
MW243.22 g/mol
LogP1.00
Rot. Bonds1

About methyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate

methyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate (PubChem CID 10514354) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is methyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
PubChem CID10514354
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Namemethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
SMILESCOC(=O)/C(C#N)=C1\Nc2ccccc2NC1=O
InChIInChI=1S/C12H9N3O3/c1-18-12(17)7(6-13)10-11(16)15-9-5-3-2-4-8(9)14-10/h2-5,14H,1H3,(H,15,16)/b10-7-
InChIKeyLQHYOMDLRFAFIC-YFHOEESVSA-N
XLogP1.00
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate (CID 10514354) is methyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate is COC(=O)/C(C#N)=C1\Nc2ccccc2NC1=O.
What is the InChIKey of methyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate?
The InChIKey is LQHYOMDLRFAFIC-YFHOEESVSA-N. The full InChI is InChI=1S/C12H9N3O3/c1-18-12(17)7(6-13)10-11(16)15-9-5-3-2-4-8(9)14-10/h2-5,14H,1H3,(H,15,16)/b10-7-.
What are the key properties of methyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate?
methyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate has a molecular weight of 243.22 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate is sourced from PubChem (CID 10514354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).