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

C14H13N3O2 — CID 667745

IUPACethyl 3-amino-4-cyano-1-phenylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1
InChIInChI=1S/C14H13N3O2/c1-2-19-14(18)13-12(16)10(8-15)9-17(13)11-6-4-3-5-7-11/h3-7,9H,2,16H2,1H3
InChIKeyJVYIXFKIVBHWDN-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.11
Rot. Bonds3

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

ethyl 3-amino-4-cyano-1-phenylpyrrole-2-carboxylate (PubChem CID 667745) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is ethyl 3-amino-4-cyano-1-phenylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-cyano-1-phenylpyrrole-2-carboxylate
PubChem CID667745
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Nameethyl 3-amino-4-cyano-1-phenylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1
InChIInChI=1S/C14H13N3O2/c1-2-19-14(18)13-12(16)10(8-15)9-17(13)11-6-4-3-5-7-11/h3-7,9H,2,16H2,1H3
InChIKeyJVYIXFKIVBHWDN-UHFFFAOYSA-N
XLogP2.11
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.11
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-phenylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-cyano-1-phenylpyrrole-2-carboxylate (CID 667745) is ethyl 3-amino-4-cyano-1-phenylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-cyano-1-phenylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-cyano-1-phenylpyrrole-2-carboxylate is CCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1.
What is the InChIKey of ethyl 3-amino-4-cyano-1-phenylpyrrole-2-carboxylate?
The InChIKey is JVYIXFKIVBHWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-2-19-14(18)13-12(16)10(8-15)9-17(13)11-6-4-3-5-7-11/h3-7,9H,2,16H2,1H3.
What are the key properties of ethyl 3-amino-4-cyano-1-phenylpyrrole-2-carboxylate?
ethyl 3-amino-4-cyano-1-phenylpyrrole-2-carboxylate has a molecular weight of 255.28 g/mol, XLogP of 2.11, 3 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-phenylpyrrole-2-carboxylate is sourced from PubChem (CID 667745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).