ethyl (E)-4-[(4-cyano-2-pyridinyl)amino]-2-methylbut-2-enoate

C13H15N3O2 — CID 149061804

IUPACethyl (E)-4-[(4-cyano-2-pyridinyl)amino]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/CNc1cc(C#N)ccn1
InChIInChI=1S/C13H15N3O2/c1-3-18-13(17)10(2)4-6-15-12-8-11(9-14)5-7-16-12/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)/b10-4+
InChIKeyQLZQGOJVIJJBAG-ONNFQVAWSA-N
MW245.28 g/mol
LogP1.87
Rot. Bonds5

About ethyl (E)-4-[(4-cyano-2-pyridinyl)amino]-2-methylbut-2-enoate

ethyl (E)-4-[(4-cyano-2-pyridinyl)amino]-2-methylbut-2-enoate (PubChem CID 149061804) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl (E)-4-[(4-cyano-2-pyridinyl)amino]-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4-cyano-2-pyridinyl)amino]-2-methylbut-2-enoate
PubChem CID149061804
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl (E)-4-[(4-cyano-2-pyridinyl)amino]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/CNc1cc(C#N)ccn1
InChIInChI=1S/C13H15N3O2/c1-3-18-13(17)10(2)4-6-15-12-8-11(9-14)5-7-16-12/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)/b10-4+
InChIKeyQLZQGOJVIJJBAG-ONNFQVAWSA-N
XLogP1.87
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(4-cyano-2-pyridinyl)amino]-2-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4-[(4-cyano-2-pyridinyl)amino]-2-methylbut-2-enoate (CID 149061804) is ethyl (E)-4-[(4-cyano-2-pyridinyl)amino]-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4-cyano-2-pyridinyl)amino]-2-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4-cyano-2-pyridinyl)amino]-2-methylbut-2-enoate is CCOC(=O)/C(C)=C/CNc1cc(C#N)ccn1.
What is the InChIKey of ethyl (E)-4-[(4-cyano-2-pyridinyl)amino]-2-methylbut-2-enoate?
The InChIKey is QLZQGOJVIJJBAG-ONNFQVAWSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-18-13(17)10(2)4-6-15-12-8-11(9-14)5-7-16-12/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)/b10-4+.
What are the key properties of ethyl (E)-4-[(4-cyano-2-pyridinyl)amino]-2-methylbut-2-enoate?
ethyl (E)-4-[(4-cyano-2-pyridinyl)amino]-2-methylbut-2-enoate has a molecular weight of 245.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4-cyano-2-pyridinyl)amino]-2-methylbut-2-enoate is sourced from PubChem (CID 149061804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).