2,2-dimethylpropyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate

C16H16ClN3O2 — CID 154032403

IUPAC2,2-dimethylpropyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate
SMILESCC(C)(C)COC(=O)/C(C#N)=C1\Nc2ccccc2N=C1Cl
InChIInChI=1S/C16H16ClN3O2/c1-16(2,3)9-22-15(21)10(8-18)13-14(17)20-12-7-5-4-6-11(12)19-13/h4-7,19H,9H2,1-3H3/b13-10-
InChIKeyUOZIUBSTDANXAF-RAXLEYEMSA-N
MW317.78 g/mol
LogP3.75
Rot. Bonds2

About 2,2-dimethylpropyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate

2,2-dimethylpropyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate (PubChem CID 154032403) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate.

Molecular Properties

Compound Name2,2-dimethylpropyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate
PubChem CID154032403
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name2,2-dimethylpropyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate
SMILESCC(C)(C)COC(=O)/C(C#N)=C1\Nc2ccccc2N=C1Cl
InChIInChI=1S/C16H16ClN3O2/c1-16(2,3)9-22-15(21)10(8-18)13-14(17)20-12-7-5-4-6-11(12)19-13/h4-7,19H,9H2,1-3H3/b13-10-
InChIKeyUOZIUBSTDANXAF-RAXLEYEMSA-N
XLogP3.75
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.75
H-Bond Donors ≤ 51
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 2,2-dimethylpropyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate?
The IUPAC name of 2,2-dimethylpropyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate (CID 154032403) is 2,2-dimethylpropyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate.
What is the SMILES notation for 2,2-dimethylpropyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate?
The canonical SMILES for 2,2-dimethylpropyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate is CC(C)(C)COC(=O)/C(C#N)=C1\Nc2ccccc2N=C1Cl.
What is the InChIKey of 2,2-dimethylpropyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate?
The InChIKey is UOZIUBSTDANXAF-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-16(2,3)9-22-15(21)10(8-18)13-14(17)20-12-7-5-4-6-11(12)19-13/h4-7,19H,9H2,1-3H3/b13-10-.
What are the key properties of 2,2-dimethylpropyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate?
2,2-dimethylpropyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate has a molecular weight of 317.78 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate is sourced from PubChem (CID 154032403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).