ethyl 2-chromen-2-ylidene-2-cyanoacetate

C14H11NO3 — CID 72730174

IUPACethyl 2-chromen-2-ylidene-2-cyanoacetate
SMILESCCOC(=O)C(C#N)=C1C=Cc2ccccc2O1
InChIInChI=1S/C14H11NO3/c1-2-17-14(16)11(9-15)13-8-7-10-5-3-4-6-12(10)18-13/h3-8H,2H2,1H3
InChIKeyJBCHTIABPJGMCC-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.43
Rot. Bonds2

About ethyl 2-chromen-2-ylidene-2-cyanoacetate

ethyl 2-chromen-2-ylidene-2-cyanoacetate (PubChem CID 72730174) has the molecular formula C14H11NO3 and a molecular weight of 241.25 g/mol. Its IUPAC name is ethyl 2-chromen-2-ylidene-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-chromen-2-ylidene-2-cyanoacetate
PubChem CID72730174
Molecular FormulaC14H11NO3
Molecular Weight241.25 g/mol
Exact Mass241.07
IUPAC Nameethyl 2-chromen-2-ylidene-2-cyanoacetate
SMILESCCOC(=O)C(C#N)=C1C=Cc2ccccc2O1
InChIInChI=1S/C14H11NO3/c1-2-17-14(16)11(9-15)13-8-7-10-5-3-4-6-12(10)18-13/h3-8H,2H2,1H3
InChIKeyJBCHTIABPJGMCC-UHFFFAOYSA-N
XLogP2.43
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.43
H-Bond Donors ≤ 50
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 (2Z)-2-chromen-2-ylidene-2-cyanoacetate
CID 14344797
ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate
CID 5382690
ethyl (2Z)-2-cyano-2-(2-methylchromen-4-ylidene)acetate
CID 177497164
ethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate
CID 22892551
ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
CID 78385752
ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 10587231
ethyl 2-cyano-2-(3,4-dihydro-1H-naphthalen-2-ylidene)acetate
CID 71351323
CID 11130541
CID 11130541
ethyl 2-cyano-2-(5,7-dimethyl-2-phenylchromen-4-ylidene)acetate
CID 3690007
ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate
CID 12910401
butyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
CID 70621778
ethyl (2E)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
CID 6175174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chromen-2-ylidene-2-cyanoacetate?
The IUPAC name of ethyl 2-chromen-2-ylidene-2-cyanoacetate (CID 72730174) is ethyl 2-chromen-2-ylidene-2-cyanoacetate.
What is the SMILES notation for ethyl 2-chromen-2-ylidene-2-cyanoacetate?
The canonical SMILES for ethyl 2-chromen-2-ylidene-2-cyanoacetate is CCOC(=O)C(C#N)=C1C=Cc2ccccc2O1.
What is the InChIKey of ethyl 2-chromen-2-ylidene-2-cyanoacetate?
The InChIKey is JBCHTIABPJGMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3/c1-2-17-14(16)11(9-15)13-8-7-10-5-3-4-6-12(10)18-13/h3-8H,2H2,1H3.
What are the key properties of ethyl 2-chromen-2-ylidene-2-cyanoacetate?
ethyl 2-chromen-2-ylidene-2-cyanoacetate has a molecular weight of 241.25 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chromen-2-ylidene-2-cyanoacetate is sourced from PubChem (CID 72730174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).