ethyl 2-(5-amino-2-cyano-6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)acetate

C16H17N3O2 — CID 144934318

IUPACethyl 2-(5-amino-2-cyano-6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)acetate
SMILESCCOC(=O)Cc1cc(N)c(C2=CCCC=C2)nc1C#N
InChIInChI=1S/C16H17N3O2/c1-2-21-15(20)9-12-8-13(18)16(19-14(12)10-17)11-6-4-3-5-7-11/h4,6-8H,2-3,5,9,18H2,1H3
InChIKeyZDGRTRZJOWUBNF-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.37
Rot. Bonds4

About ethyl 2-(5-amino-2-cyano-6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)acetate

ethyl 2-(5-amino-2-cyano-6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)acetate (PubChem CID 144934318) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is ethyl 2-(5-amino-2-cyano-6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-amino-2-cyano-6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)acetate
PubChem CID144934318
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Nameethyl 2-(5-amino-2-cyano-6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)acetate
SMILESCCOC(=O)Cc1cc(N)c(C2=CCCC=C2)nc1C#N
InChIInChI=1S/C16H17N3O2/c1-2-21-15(20)9-12-8-13(18)16(19-14(12)10-17)11-6-4-3-5-7-11/h4,6-8H,2-3,5,9,18H2,1H3
InChIKeyZDGRTRZJOWUBNF-UHFFFAOYSA-N
XLogP2.37
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(5-amino-2-cyano-6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 134685014
ethyl 2-[6-chloro-2-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134685788
ethyl 2-[2-cyano-6-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134686578
ethyl 2-[2-cyano-6-(difluoromethyl)-5-iodo-3-pyridinyl]acetate
CID 134674384
ethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate
CID 133106905
ethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate
CID 134671091
ethyl 2-[2-cyano-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate
CID 123702114
ethyl 2-[2-cyano-6-(difluoromethyl)-3-methyl-4-pyridinyl]acetate
CID 134684145
ethyl 2-(2-cyano-3-methyl-4-pyridinyl)acetate
CID 133097445
ethyl 2-(2-cyano-6-sulfanylidene-1H-pyridin-3-yl)acetate
CID 133096460
ethyl 2-[6-cyano-5-(difluoromethyl)-3-hydroxy-2-pyridinyl]acetate
CID 134672370
ethyl 2-[5-chloro-6-cyano-4-(difluoromethyl)-2-pyridinyl]acetate
CID 171029621

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-amino-2-cyano-6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)acetate?
The IUPAC name of ethyl 2-(5-amino-2-cyano-6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)acetate (CID 144934318) is ethyl 2-(5-amino-2-cyano-6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)acetate.
What is the SMILES notation for ethyl 2-(5-amino-2-cyano-6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)acetate?
The canonical SMILES for ethyl 2-(5-amino-2-cyano-6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)acetate is CCOC(=O)Cc1cc(N)c(C2=CCCC=C2)nc1C#N.
What is the InChIKey of ethyl 2-(5-amino-2-cyano-6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)acetate?
The InChIKey is ZDGRTRZJOWUBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-2-21-15(20)9-12-8-13(18)16(19-14(12)10-17)11-6-4-3-5-7-11/h4,6-8H,2-3,5,9,18H2,1H3.
What are the key properties of ethyl 2-(5-amino-2-cyano-6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)acetate?
ethyl 2-(5-amino-2-cyano-6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)acetate has a molecular weight of 283.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-amino-2-cyano-6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)acetate is sourced from PubChem (CID 144934318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).