2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]propanedinitrile

C13H13N3 — CID 2321550

IUPAC2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]propanedinitrile
SMILESCc1cc(C=C(C#N)C#N)c(C)n1C1CC1
InChIInChI=1S/C13H13N3/c1-9-5-12(6-11(7-14)8-15)10(2)16(9)13-3-4-13/h5-6,13H,3-4H2,1-2H3
InChIKeyWVDNLQFRWLMFRE-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.87
Rot. Bonds2

About 2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]propanedinitrile

2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]propanedinitrile (PubChem CID 2321550) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]propanedinitrile
PubChem CID2321550
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]propanedinitrile
SMILESCc1cc(C=C(C#N)C#N)c(C)n1C1CC1
InChIInChI=1S/C13H13N3/c1-9-5-12(6-11(7-14)8-15)10(2)16(9)13-3-4-13/h5-6,13H,3-4H2,1-2H3
InChIKeyWVDNLQFRWLMFRE-UHFFFAOYSA-N
XLogP2.87
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]propanedinitrile (CID 2321550) is 2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]propanedinitrile is Cc1cc(C=C(C#N)C#N)c(C)n1C1CC1.
What is the InChIKey of 2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]propanedinitrile?
The InChIKey is WVDNLQFRWLMFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-9-5-12(6-11(7-14)8-15)10(2)16(9)13-3-4-13/h5-6,13H,3-4H2,1-2H3.
What are the key properties of 2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]propanedinitrile?
2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]propanedinitrile has a molecular weight of 211.27 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]propanedinitrile is sourced from PubChem (CID 2321550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).