ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate

C14H12N2O3 — CID 10445120

IUPACethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1\NC(=O)c2cc(C)ccc21
InChIInChI=1S/C14H12N2O3/c1-3-19-14(18)11(7-15)12-9-5-4-8(2)6-10(9)13(17)16-12/h4-6H,3H2,1-2H3,(H,16,17)/b12-11-
InChIKeyJPUVVWQTYQTHOZ-QXMHVHEDSA-N
MW256.26 g/mol
LogP1.54
Rot. Bonds2

About ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate

ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate (PubChem CID 10445120) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate
PubChem CID10445120
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Nameethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1\NC(=O)c2cc(C)ccc21
InChIInChI=1S/C14H12N2O3/c1-3-19-14(18)11(7-15)12-9-5-4-8(2)6-10(9)13(17)16-12/h4-6H,3H2,1-2H3,(H,16,17)/b12-11-
InChIKeyJPUVVWQTYQTHOZ-QXMHVHEDSA-N
XLogP1.54
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate
CID 21159980
ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 10587231
5-methylisoindole-1,3-dione;propane
CID 156794481
ethyl (2E)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
CID 6175174
ethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate
CID 15581817
ethyl (2Z)-2-cyano-2-(2-methyl-6-nitro-3-oxoisoindol-1-ylidene)acetate
CID 10357484
ethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate
CID 727336
ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate
CID 4624992
ethyl (2E)-2-cyano-2-[5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 665433
ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 3626055
ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate
CID 5382690
ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
CID 78385752

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate (CID 10445120) is ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate is CCOC(=O)/C(C#N)=C1\NC(=O)c2cc(C)ccc21.
What is the InChIKey of ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate?
The InChIKey is JPUVVWQTYQTHOZ-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-3-19-14(18)11(7-15)12-9-5-4-8(2)6-10(9)13(17)16-12/h4-6H,3H2,1-2H3,(H,16,17)/b12-11-.
What are the key properties of ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate?
ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate has a molecular weight of 256.26 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate is sourced from PubChem (CID 10445120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).