2-amino-5-ethyl-1-pentylpyrrole-3,4-dicarbonitrile

C13H18N4 — CID 13120127

IUPAC2-amino-5-ethyl-1-pentylpyrrole-3,4-dicarbonitrile
SMILESCCCCCn1c(N)c(C#N)c(C#N)c1CC
InChIInChI=1S/C13H18N4/c1-3-5-6-7-17-12(4-2)10(8-14)11(9-15)13(17)16/h3-7,16H2,1-2H3
InChIKeyUXTIENADPZXSOQ-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.57
Rot. Bonds5

About 2-amino-5-ethyl-1-pentylpyrrole-3,4-dicarbonitrile

2-amino-5-ethyl-1-pentylpyrrole-3,4-dicarbonitrile (PubChem CID 13120127) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-amino-5-ethyl-1-pentylpyrrole-3,4-dicarbonitrile.

Molecular Properties

Compound Name2-amino-5-ethyl-1-pentylpyrrole-3,4-dicarbonitrile
PubChem CID13120127
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name2-amino-5-ethyl-1-pentylpyrrole-3,4-dicarbonitrile
SMILESCCCCCn1c(N)c(C#N)c(C#N)c1CC
InChIInChI=1S/C13H18N4/c1-3-5-6-7-17-12(4-2)10(8-14)11(9-15)13(17)16/h3-7,16H2,1-2H3
InChIKeyUXTIENADPZXSOQ-UHFFFAOYSA-N
XLogP2.57
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-ethyl-1-pentylpyrrole-3,4-dicarbonitrile?
The IUPAC name of 2-amino-5-ethyl-1-pentylpyrrole-3,4-dicarbonitrile (CID 13120127) is 2-amino-5-ethyl-1-pentylpyrrole-3,4-dicarbonitrile.
What is the SMILES notation for 2-amino-5-ethyl-1-pentylpyrrole-3,4-dicarbonitrile?
The canonical SMILES for 2-amino-5-ethyl-1-pentylpyrrole-3,4-dicarbonitrile is CCCCCn1c(N)c(C#N)c(C#N)c1CC.
What is the InChIKey of 2-amino-5-ethyl-1-pentylpyrrole-3,4-dicarbonitrile?
The InChIKey is UXTIENADPZXSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-3-5-6-7-17-12(4-2)10(8-14)11(9-15)13(17)16/h3-7,16H2,1-2H3.
What are the key properties of 2-amino-5-ethyl-1-pentylpyrrole-3,4-dicarbonitrile?
2-amino-5-ethyl-1-pentylpyrrole-3,4-dicarbonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-ethyl-1-pentylpyrrole-3,4-dicarbonitrile is sourced from PubChem (CID 13120127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).