4-ethoxy-3,4-dihydro-2H-pyrrole-2-carbonitrile

C7H10N2O — CID 543167

IUPAC4-ethoxy-3,4-dihydro-2H-pyrrole-2-carbonitrile
SMILESCCOC1C=NC(C#N)C1
InChIInChI=1S/C7H10N2O/c1-2-10-7-3-6(4-8)9-5-7/h5-7H,2-3H2,1H3
InChIKeyLBMJHHYEQNRQLP-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.76
Rot. Bonds2

About 4-ethoxy-3,4-dihydro-2H-pyrrole-2-carbonitrile

4-ethoxy-3,4-dihydro-2H-pyrrole-2-carbonitrile (PubChem CID 543167) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 4-ethoxy-3,4-dihydro-2H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-ethoxy-3,4-dihydro-2H-pyrrole-2-carbonitrile
PubChem CID543167
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name4-ethoxy-3,4-dihydro-2H-pyrrole-2-carbonitrile
SMILESCCOC1C=NC(C#N)C1
InChIInChI=1S/C7H10N2O/c1-2-10-7-3-6(4-8)9-5-7/h5-7H,2-3H2,1H3
InChIKeyLBMJHHYEQNRQLP-UHFFFAOYSA-N
XLogP0.76
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-bromo-3-ethoxycyclobutane-1-carbonitrile
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2-(4-cyanophenoxy)-N-(3-ethoxycyclobutyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3,4-dihydro-2H-pyrrole-2-carbonitrile?
The IUPAC name of 4-ethoxy-3,4-dihydro-2H-pyrrole-2-carbonitrile (CID 543167) is 4-ethoxy-3,4-dihydro-2H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-ethoxy-3,4-dihydro-2H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-ethoxy-3,4-dihydro-2H-pyrrole-2-carbonitrile is CCOC1C=NC(C#N)C1.
What is the InChIKey of 4-ethoxy-3,4-dihydro-2H-pyrrole-2-carbonitrile?
The InChIKey is LBMJHHYEQNRQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c1-2-10-7-3-6(4-8)9-5-7/h5-7H,2-3H2,1H3.
What are the key properties of 4-ethoxy-3,4-dihydro-2H-pyrrole-2-carbonitrile?
4-ethoxy-3,4-dihydro-2H-pyrrole-2-carbonitrile has a molecular weight of 138.17 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3,4-dihydro-2H-pyrrole-2-carbonitrile is sourced from PubChem (CID 543167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).