(5Z)-5-[(3,3-dimethylpyrrol-2-yl)methylidene]-2,3,3-trimethylpyrrolidine-2-carbonitrile

C15H21N3 — CID 5375639

IUPAC(5Z)-5-[(3,3-dimethylpyrrol-2-yl)methylidene]-2,3,3-trimethylpyrrolidine-2-carbonitrile
SMILESCC1(C)C=CN=C1/C=C1/CC(C)(C)C(C)(C#N)N1
InChIInChI=1S/C15H21N3/c1-13(2)6-7-17-12(13)8-11-9-14(3,4)15(5,10-16)18-11/h6-8,18H,9H2,1-5H3/b11-8-
InChIKeyDMXSXNWEJYAFDS-FLIBITNWSA-N
MW243.35 g/mol
LogP3.17
Rot. Bonds1

About (5Z)-5-[(3,3-dimethylpyrrol-2-yl)methylidene]-2,3,3-trimethylpyrrolidine-2-carbonitrile

(5Z)-5-[(3,3-dimethylpyrrol-2-yl)methylidene]-2,3,3-trimethylpyrrolidine-2-carbonitrile (PubChem CID 5375639) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (5Z)-5-[(3,3-dimethylpyrrol-2-yl)methylidene]-2,3,3-trimethylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(5Z)-5-[(3,3-dimethylpyrrol-2-yl)methylidene]-2,3,3-trimethylpyrrolidine-2-carbonitrile
PubChem CID5375639
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name(5Z)-5-[(3,3-dimethylpyrrol-2-yl)methylidene]-2,3,3-trimethylpyrrolidine-2-carbonitrile
SMILESCC1(C)C=CN=C1/C=C1/CC(C)(C)C(C)(C#N)N1
InChIInChI=1S/C15H21N3/c1-13(2)6-7-17-12(13)8-11-9-14(3,4)15(5,10-16)18-11/h6-8,18H,9H2,1-5H3/b11-8-
InChIKeyDMXSXNWEJYAFDS-FLIBITNWSA-N
XLogP3.17
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,3-dimethylpyrrol-2-yl)methylidene]-2,3,3-trimethylpyrrolidine-2-carbonitrile?
The IUPAC name of (5Z)-5-[(3,3-dimethylpyrrol-2-yl)methylidene]-2,3,3-trimethylpyrrolidine-2-carbonitrile (CID 5375639) is (5Z)-5-[(3,3-dimethylpyrrol-2-yl)methylidene]-2,3,3-trimethylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (5Z)-5-[(3,3-dimethylpyrrol-2-yl)methylidene]-2,3,3-trimethylpyrrolidine-2-carbonitrile?
The canonical SMILES for (5Z)-5-[(3,3-dimethylpyrrol-2-yl)methylidene]-2,3,3-trimethylpyrrolidine-2-carbonitrile is CC1(C)C=CN=C1/C=C1/CC(C)(C)C(C)(C#N)N1.
What is the InChIKey of (5Z)-5-[(3,3-dimethylpyrrol-2-yl)methylidene]-2,3,3-trimethylpyrrolidine-2-carbonitrile?
The InChIKey is DMXSXNWEJYAFDS-FLIBITNWSA-N. The full InChI is InChI=1S/C15H21N3/c1-13(2)6-7-17-12(13)8-11-9-14(3,4)15(5,10-16)18-11/h6-8,18H,9H2,1-5H3/b11-8-.
What are the key properties of (5Z)-5-[(3,3-dimethylpyrrol-2-yl)methylidene]-2,3,3-trimethylpyrrolidine-2-carbonitrile?
(5Z)-5-[(3,3-dimethylpyrrol-2-yl)methylidene]-2,3,3-trimethylpyrrolidine-2-carbonitrile has a molecular weight of 243.35 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,3-dimethylpyrrol-2-yl)methylidene]-2,3,3-trimethylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 5375639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).