ethyl 3-amino-4-cyano-1-methylpyrrole-2-carboxylate

C9H11N3O2 — CID 902351

IUPACethyl 3-amino-4-cyano-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(N)c(C#N)cn1C
InChIInChI=1S/C9H11N3O2/c1-3-14-9(13)8-7(11)6(4-10)5-12(8)2/h5H,3,11H2,1-2H3
InChIKeyLXXYJUNJQOUNHJ-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.66
Rot. Bonds2

About ethyl 3-amino-4-cyano-1-methylpyrrole-2-carboxylate

ethyl 3-amino-4-cyano-1-methylpyrrole-2-carboxylate (PubChem CID 902351) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is ethyl 3-amino-4-cyano-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-cyano-1-methylpyrrole-2-carboxylate
PubChem CID902351
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Nameethyl 3-amino-4-cyano-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(N)c(C#N)cn1C
InChIInChI=1S/C9H11N3O2/c1-3-14-9(13)8-7(11)6(4-10)5-12(8)2/h5H,3,11H2,1-2H3
InChIKeyLXXYJUNJQOUNHJ-UHFFFAOYSA-N
XLogP0.66
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-cyano-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-cyano-1-methylpyrrole-2-carboxylate (CID 902351) is ethyl 3-amino-4-cyano-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-cyano-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-cyano-1-methylpyrrole-2-carboxylate is CCOC(=O)c1c(N)c(C#N)cn1C.
What is the InChIKey of ethyl 3-amino-4-cyano-1-methylpyrrole-2-carboxylate?
The InChIKey is LXXYJUNJQOUNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-3-14-9(13)8-7(11)6(4-10)5-12(8)2/h5H,3,11H2,1-2H3.
What are the key properties of ethyl 3-amino-4-cyano-1-methylpyrrole-2-carboxylate?
ethyl 3-amino-4-cyano-1-methylpyrrole-2-carboxylate has a molecular weight of 193.21 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-cyano-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 902351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).