ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate

C13H11N3O2 — CID 171134045

IUPACethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate
SMILESCCOC(=O)C(C#N)=C1N=CNc2ccccc21
InChIInChI=1S/C13H11N3O2/c1-2-18-13(17)10(7-14)12-9-5-3-4-6-11(9)15-8-16-12/h3-6,8H,2H2,1H3,(H,15,16)
InChIKeyJSIWMFJHZXWWSL-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.94
Rot. Bonds2

About ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate

ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate (PubChem CID 171134045) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate
PubChem CID171134045
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Nameethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate
SMILESCCOC(=O)C(C#N)=C1N=CNc2ccccc21
InChIInChI=1S/C13H11N3O2/c1-2-18-13(17)10(7-14)12-9-5-3-4-6-11(9)15-8-16-12/h3-6,8H,2H2,1H3,(H,15,16)
InChIKeyJSIWMFJHZXWWSL-UHFFFAOYSA-N
XLogP1.94
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.94
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'}

Analyze ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate
CID 110209112
ethyl (2E)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
CID 6175174
ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 10587231
ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate
CID 3614355
ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate
CID 5382690
ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
CID 78385752
ethyl (2Z)-2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]acetate
CID 164995154
ethyl 2-cyano-2-(3,4-dihydro-1H-naphthalen-2-ylidene)acetate
CID 71351323
CID 11130541
CID 11130541
ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate
CID 12910401
ethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate
CID 139451593
ethyl (2Z)-2-cyano-2-(2-methylchromen-4-ylidene)acetate
CID 177497164

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate?
The IUPAC name of ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate (CID 171134045) is ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate?
The canonical SMILES for ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate is CCOC(=O)C(C#N)=C1N=CNc2ccccc21.
What is the InChIKey of ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate?
The InChIKey is JSIWMFJHZXWWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-2-18-13(17)10(7-14)12-9-5-3-4-6-11(9)15-8-16-12/h3-6,8H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate?
ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate has a molecular weight of 241.25 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate is sourced from PubChem (CID 171134045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).