ethyl 4-(6-amino-5-cyano-3-pyridinyl)but-3-enoate

C12H13N3O2 — CID 170796244

IUPACethyl 4-(6-amino-5-cyano-3-pyridinyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cnc(N)c(C#N)c1
InChIInChI=1S/C12H13N3O2/c1-2-17-11(16)5-3-4-9-6-10(7-13)12(14)15-8-9/h3-4,6,8H,2,5H2,1H3,(H2,14,15)
InChIKeyMZKFSHXLHGSYOS-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.50
Rot. Bonds4

About ethyl 4-(6-amino-5-cyano-3-pyridinyl)but-3-enoate

ethyl 4-(6-amino-5-cyano-3-pyridinyl)but-3-enoate (PubChem CID 170796244) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 4-(6-amino-5-cyano-3-pyridinyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(6-amino-5-cyano-3-pyridinyl)but-3-enoate
PubChem CID170796244
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 4-(6-amino-5-cyano-3-pyridinyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cnc(N)c(C#N)c1
InChIInChI=1S/C12H13N3O2/c1-2-17-11(16)5-3-4-9-6-10(7-13)12(14)15-8-9/h3-4,6,8H,2,5H2,1H3,(H2,14,15)
InChIKeyMZKFSHXLHGSYOS-UHFFFAOYSA-N
XLogP1.50
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6-amino-5-cyano-3-pyridinyl)but-3-enoic acid
CID 170483669
methyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate
CID 170796737
2-amino-5-(4-oxobut-1-enyl)pyridine-3-carbonitrile
CID 170481970
2-amino-5-(3-aminoprop-1-enyl)pyridine-3-carbonitrile
CID 169463667
tert-butyl N-[4-(6-amino-5-cyano-3-pyridinyl)but-3-enyl]carbamate
CID 170490568
ethyl 4-(2-cyanophenyl)but-3-enoate
CID 170795854
ethyl 4-(5-cyanothiophen-3-yl)but-3-enoate
CID 170795599
methyl 4-(5-amino-6-methyl-3-pyridinyl)but-3-enoate
CID 170500531
2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170501228
ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate
CID 170796048
6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170796204
ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate
CID 170795863

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-amino-5-cyano-3-pyridinyl)but-3-enoate?
The IUPAC name of ethyl 4-(6-amino-5-cyano-3-pyridinyl)but-3-enoate (CID 170796244) is ethyl 4-(6-amino-5-cyano-3-pyridinyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(6-amino-5-cyano-3-pyridinyl)but-3-enoate?
The canonical SMILES for ethyl 4-(6-amino-5-cyano-3-pyridinyl)but-3-enoate is CCOC(=O)CC=Cc1cnc(N)c(C#N)c1.
What is the InChIKey of ethyl 4-(6-amino-5-cyano-3-pyridinyl)but-3-enoate?
The InChIKey is MZKFSHXLHGSYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-17-11(16)5-3-4-9-6-10(7-13)12(14)15-8-9/h3-4,6,8H,2,5H2,1H3,(H2,14,15).
What are the key properties of ethyl 4-(6-amino-5-cyano-3-pyridinyl)but-3-enoate?
ethyl 4-(6-amino-5-cyano-3-pyridinyl)but-3-enoate has a molecular weight of 231.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-amino-5-cyano-3-pyridinyl)but-3-enoate is sourced from PubChem (CID 170796244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).