ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate

C9H9N3O2 — CID 12910401

IUPACethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1\C=CN=CN1
InChIInChI=1S/C9H9N3O2/c1-2-14-9(13)7(5-10)8-3-4-11-6-12-8/h3-4,6H,2H2,1H3,(H,11,12)/b8-7+
InChIKeyRSIPYGWHCBLYMU-BQYQJAHWSA-N
MW191.19 g/mol
LogP0.47
Rot. Bonds2

About ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate

ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate (PubChem CID 12910401) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate
PubChem CID12910401
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Nameethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1\C=CN=CN1
InChIInChI=1S/C9H9N3O2/c1-2-14-9(13)7(5-10)8-3-4-11-6-12-8/h3-4,6H,2H2,1H3,(H,11,12)/b8-7+
InChIKeyRSIPYGWHCBLYMU-BQYQJAHWSA-N
XLogP0.47
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.47
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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Related Compounds

ethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate
CID 110209112
ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate
CID 130556761
ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate
CID 5382690
ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate
CID 171134045
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-(4-methyl-1H-quinolin-2-ylidene)acetate
CID 6175174
ethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate
CID 58257583
ethyl 2-cyano-2-(3,4-dihydro-1H-naphthalen-2-ylidene)acetate
CID 71351323
ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
CID 24971665
ethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate
CID 134982569
ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate
CID 4050216
ethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate
CID 54486361

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate (CID 12910401) is ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate is CCOC(=O)/C(C#N)=C1\C=CN=CN1.
What is the InChIKey of ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate?
The InChIKey is RSIPYGWHCBLYMU-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-2-14-9(13)7(5-10)8-3-4-11-6-12-8/h3-4,6H,2H2,1H3,(H,11,12)/b8-7+.
What are the key properties of ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate?
ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate has a molecular weight of 191.19 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate is sourced from PubChem (CID 12910401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).