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

C14H13N3O3 — CID 10564029

IUPACpropan-2-yl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
SMILESCC(C)OC(=O)/C(C#N)=C1\Nc2ccccc2NC1=O
InChIInChI=1S/C14H13N3O3/c1-8(2)20-14(19)9(7-15)12-13(18)17-11-6-4-3-5-10(11)16-12/h3-6,8,16H,1-2H3,(H,17,18)/b12-9-
InChIKeySMTGETKWOWYBQG-XFXZXTDPSA-N
MW271.28 g/mol
LogP1.78
Rot. Bonds2

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

propan-2-yl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate (PubChem CID 10564029) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is propan-2-yl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate.

Molecular Properties

Compound Namepropan-2-yl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
PubChem CID10564029
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Namepropan-2-yl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
SMILESCC(C)OC(=O)/C(C#N)=C1\Nc2ccccc2NC1=O
InChIInChI=1S/C14H13N3O3/c1-8(2)20-14(19)9(7-15)12-13(18)17-11-6-4-3-5-10(11)16-12/h3-6,8,16H,1-2H3,(H,17,18)/b12-9-
InChIKeySMTGETKWOWYBQG-XFXZXTDPSA-N
XLogP1.78
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.78
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 propan-2-yl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate?
The IUPAC name of propan-2-yl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate (CID 10564029) is propan-2-yl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate.
What is the SMILES notation for propan-2-yl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate?
The canonical SMILES for propan-2-yl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate is CC(C)OC(=O)/C(C#N)=C1\Nc2ccccc2NC1=O.
What is the InChIKey of propan-2-yl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate?
The InChIKey is SMTGETKWOWYBQG-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-8(2)20-14(19)9(7-15)12-13(18)17-11-6-4-3-5-10(11)16-12/h3-6,8,16H,1-2H3,(H,17,18)/b12-9-.
What are the key properties of propan-2-yl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate?
propan-2-yl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate has a molecular weight of 271.28 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate is sourced from PubChem (CID 10564029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).