naphthalen-2-ylmethyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate

C22H14ClN3O2 — CID 164711572

IUPACnaphthalen-2-ylmethyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate
SMILESN#C/C(C(=O)OCc1ccc2ccccc2c1)=C1/Nc2ccccc2N=C1Cl
InChIInChI=1S/C22H14ClN3O2/c23-21-20(25-18-7-3-4-8-19(18)26-21)17(12-24)22(27)28-13-14-9-10-15-5-1-2-6-16(15)11-14/h1-11,25H,13H2/b20-17-
InChIKeyWUXQYACMZJYDGY-JZJYNLBNSA-N
MW387.83 g/mol
LogP5.06
Rot. Bonds3

About naphthalen-2-ylmethyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate

naphthalen-2-ylmethyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate (PubChem CID 164711572) has the molecular formula C22H14ClN3O2 and a molecular weight of 387.83 g/mol. Its IUPAC name is naphthalen-2-ylmethyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate.

Molecular Properties

Compound Namenaphthalen-2-ylmethyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate
PubChem CID164711572
Molecular FormulaC22H14ClN3O2
Molecular Weight387.83 g/mol
Exact Mass387.08
IUPAC Namenaphthalen-2-ylmethyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate
SMILESN#C/C(C(=O)OCc1ccc2ccccc2c1)=C1/Nc2ccccc2N=C1Cl
InChIInChI=1S/C22H14ClN3O2/c23-21-20(25-18-7-3-4-8-19(18)26-21)17(12-24)22(27)28-13-14-9-10-15-5-1-2-6-16(15)11-14/h1-11,25H,13H2/b20-17-
InChIKeyWUXQYACMZJYDGY-JZJYNLBNSA-N
XLogP5.06
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.83
LogP ≤ 55.06
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 naphthalen-2-ylmethyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate?
The IUPAC name of naphthalen-2-ylmethyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate (CID 164711572) is naphthalen-2-ylmethyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate.
What is the SMILES notation for naphthalen-2-ylmethyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate?
The canonical SMILES for naphthalen-2-ylmethyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate is N#C/C(C(=O)OCc1ccc2ccccc2c1)=C1/Nc2ccccc2N=C1Cl.
What is the InChIKey of naphthalen-2-ylmethyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate?
The InChIKey is WUXQYACMZJYDGY-JZJYNLBNSA-N. The full InChI is InChI=1S/C22H14ClN3O2/c23-21-20(25-18-7-3-4-8-19(18)26-21)17(12-24)22(27)28-13-14-9-10-15-5-1-2-6-16(15)11-14/h1-11,25H,13H2/b20-17-.
What are the key properties of naphthalen-2-ylmethyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate?
naphthalen-2-ylmethyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate has a molecular weight of 387.83 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-ylmethyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate is sourced from PubChem (CID 164711572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).