ethyl (2Z)-2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]acetate

C17H12N4O5 — CID 164995154

IUPACethyl (2Z)-2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1\N=C(c2c(O)[nH]c(=O)[nH]c2=O)c2ccccc21
InChIInChI=1S/C17H12N4O5/c1-2-26-16(24)10(7-18)12-8-5-3-4-6-9(8)13(19-12)11-14(22)20-17(25)21-15(11)23/h3-6H,2H2,1H3,(H3,20,21,22,23,25)/b12-10-
InChIKeyUVTDJGVISGIODT-BENRWUELSA-N
MW352.31 g/mol
LogP0.42
Rot. Bonds3

About ethyl (2Z)-2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]acetate

ethyl (2Z)-2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]acetate (PubChem CID 164995154) has the molecular formula C17H12N4O5 and a molecular weight of 352.31 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]acetate
PubChem CID164995154
Molecular FormulaC17H12N4O5
Molecular Weight352.31 g/mol
Exact Mass352.08
IUPAC Nameethyl (2Z)-2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1\N=C(c2c(O)[nH]c(=O)[nH]c2=O)c2ccccc21
InChIInChI=1S/C17H12N4O5/c1-2-26-16(24)10(7-18)12-8-5-3-4-6-9(8)13(19-12)11-14(22)20-17(25)21-15(11)23/h3-6H,2H2,1H3,(H3,20,21,22,23,25)/b12-10-
InChIKeyUVTDJGVISGIODT-BENRWUELSA-N
XLogP0.42
TPSA148.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-cyano-2-(1H-quinazolin-4-ylidene)acetate
CID 171134045
ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 10587231
ethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate
CID 110209112
1-(cyanomethyl)-3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-N-methylisoindole-1-carboxamide
CID 137198495
CID 11130541
CID 11130541
ethyl (2E)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
CID 6175174
ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate
CID 6048317
ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
CID 78385752
ethyl (2Z)-2-cyano-2-(2-methylchromen-4-ylidene)acetate
CID 177497164
diethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-phenylmethyl]propanedioate
CID 123807002
ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate
CID 10445120
ethyl 2-cyano-2-(3,4-dihydro-1H-naphthalen-2-ylidene)acetate
CID 71351323

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]acetate (CID 164995154) is ethyl (2Z)-2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]acetate is CCOC(=O)/C(C#N)=C1\N=C(c2c(O)[nH]c(=O)[nH]c2=O)c2ccccc21.
What is the InChIKey of ethyl (2Z)-2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]acetate?
The InChIKey is UVTDJGVISGIODT-BENRWUELSA-N. The full InChI is InChI=1S/C17H12N4O5/c1-2-26-16(24)10(7-18)12-8-5-3-4-6-9(8)13(19-12)11-14(22)20-17(25)21-15(11)23/h3-6H,2H2,1H3,(H3,20,21,22,23,25)/b12-10-.
What are the key properties of ethyl (2Z)-2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]acetate?
ethyl (2Z)-2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]acetate has a molecular weight of 352.31 g/mol, XLogP of 0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]acetate is sourced from PubChem (CID 164995154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).