2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile

C15H15N3 — CID 963286

IUPAC2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile
SMILESCc1cc(N2CCCC2)ccc1C=C(C#N)C#N
InChIInChI=1S/C15H15N3/c1-12-8-15(18-6-2-3-7-18)5-4-14(12)9-13(10-16)11-17/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyCBCUKVUPBNRXTB-UHFFFAOYSA-N
MW237.31 g/mol
LogP3.03
Rot. Bonds2

About 2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile

2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile (PubChem CID 963286) has the molecular formula C15H15N3 and a molecular weight of 237.31 g/mol. Its IUPAC name is 2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile
PubChem CID963286
Molecular FormulaC15H15N3
Molecular Weight237.31 g/mol
Exact Mass237.13
IUPAC Name2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile
SMILESCc1cc(N2CCCC2)ccc1C=C(C#N)C#N
InChIInChI=1S/C15H15N3/c1-12-8-15(18-6-2-3-7-18)5-4-14(12)9-13(10-16)11-17/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyCBCUKVUPBNRXTB-UHFFFAOYSA-N
XLogP3.03
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile (CID 963286) is 2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile is Cc1cc(N2CCCC2)ccc1C=C(C#N)C#N.
What is the InChIKey of 2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile?
The InChIKey is CBCUKVUPBNRXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3/c1-12-8-15(18-6-2-3-7-18)5-4-14(12)9-13(10-16)11-17/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile?
2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile has a molecular weight of 237.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 963286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).