1-(diethoxymethyl)pyrrole-2-carbonitrile

C10H14N2O2 — CID 11287010

IUPAC1-(diethoxymethyl)pyrrole-2-carbonitrile
SMILESCCOC(OCC)n1cccc1C#N
InChIInChI=1S/C10H14N2O2/c1-3-13-10(14-4-2)12-7-5-6-9(12)8-11/h5-7,10H,3-4H2,1-2H3
InChIKeyAPYBKGFKYWDOLB-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.89
Rot. Bonds5

About 1-(diethoxymethyl)pyrrole-2-carbonitrile

1-(diethoxymethyl)pyrrole-2-carbonitrile (PubChem CID 11287010) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-(diethoxymethyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(diethoxymethyl)pyrrole-2-carbonitrile
PubChem CID11287010
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name1-(diethoxymethyl)pyrrole-2-carbonitrile
SMILESCCOC(OCC)n1cccc1C#N
InChIInChI=1S/C10H14N2O2/c1-3-13-10(14-4-2)12-7-5-6-9(12)8-11/h5-7,10H,3-4H2,1-2H3
InChIKeyAPYBKGFKYWDOLB-UHFFFAOYSA-N
XLogP1.89
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diethoxymethyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(diethoxymethyl)pyrrole-2-carbonitrile (CID 11287010) is 1-(diethoxymethyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(diethoxymethyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(diethoxymethyl)pyrrole-2-carbonitrile is CCOC(OCC)n1cccc1C#N.
What is the InChIKey of 1-(diethoxymethyl)pyrrole-2-carbonitrile?
The InChIKey is APYBKGFKYWDOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-3-13-10(14-4-2)12-7-5-6-9(12)8-11/h5-7,10H,3-4H2,1-2H3.
What are the key properties of 1-(diethoxymethyl)pyrrole-2-carbonitrile?
1-(diethoxymethyl)pyrrole-2-carbonitrile has a molecular weight of 194.23 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxymethyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 11287010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).