ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate

C13H13N3O2 — CID 3614355

IUPACethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate
SMILESCCOC(=O)C(C#N)=C1NCc2ccccc2N1
InChIInChI=1S/C13H13N3O2/c1-2-18-13(17)10(7-14)12-15-8-9-5-3-4-6-11(9)16-12/h3-6,15-16H,2,8H2,1H3
InChIKeyPJAUHZFGNVBFDX-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.50
Rot. Bonds2

About ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate

ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate (PubChem CID 3614355) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate
PubChem CID3614355
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Nameethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate
SMILESCCOC(=O)C(C#N)=C1NCc2ccccc2N1
InChIInChI=1S/C13H13N3O2/c1-2-18-13(17)10(7-14)12-15-8-9-5-3-4-6-11(9)16-12/h3-6,15-16H,2,8H2,1H3
InChIKeyPJAUHZFGNVBFDX-UHFFFAOYSA-N
XLogP1.50
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
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 (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 10587231
ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
CID 78385752
ethyl 2-cyano-2-(3,4-dihydro-1H-naphthalen-2-ylidene)acetate
CID 71351323
ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate
CID 5382690
ethyl (2E)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
CID 6175174
ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate
CID 171134045
butyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
CID 70621778
ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
CID 24971665
ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate
CID 4624992
ethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate
CID 139451593
ethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate
CID 54486361
ethyl (2E)-2-(7-chloro-3,4-dihydro-1H-quinazolin-2-ylidene)-3-(methylamino)-3-oxopropanoate
CID 124928034

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate?
The IUPAC name of ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate (CID 3614355) is ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate?
The canonical SMILES for ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate is CCOC(=O)C(C#N)=C1NCc2ccccc2N1.
What is the InChIKey of ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate?
The InChIKey is PJAUHZFGNVBFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-2-18-13(17)10(7-14)12-15-8-9-5-3-4-6-11(9)16-12/h3-6,15-16H,2,8H2,1H3.
What are the key properties of ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate?
ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate has a molecular weight of 243.27 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate is sourced from PubChem (CID 3614355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).