3-[2-(butylamino)cyclopent-2-en-1-ylidene]-2-isocyanopropanenitrile

C13H17N3 — CID 90742148

IUPAC3-[2-(butylamino)cyclopent-2-en-1-ylidene]-2-isocyanopropanenitrile
SMILES[C-]#[N+]C(C#N)C=C1CCC=C1NCCCC
InChIInChI=1S/C13H17N3/c1-3-4-8-16-13-7-5-6-11(13)9-12(10-14)15-2/h7,9,12,16H,3-6,8H2,1H3
InChIKeyVXWFZTYEXWAEPL-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.79
Rot. Bonds5

About 3-[2-(butylamino)cyclopent-2-en-1-ylidene]-2-isocyanopropanenitrile

3-[2-(butylamino)cyclopent-2-en-1-ylidene]-2-isocyanopropanenitrile (PubChem CID 90742148) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-[2-(butylamino)cyclopent-2-en-1-ylidene]-2-isocyanopropanenitrile.

Molecular Properties

Compound Name3-[2-(butylamino)cyclopent-2-en-1-ylidene]-2-isocyanopropanenitrile
PubChem CID90742148
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-[2-(butylamino)cyclopent-2-en-1-ylidene]-2-isocyanopropanenitrile
SMILES[C-]#[N+]C(C#N)C=C1CCC=C1NCCCC
InChIInChI=1S/C13H17N3/c1-3-4-8-16-13-7-5-6-11(13)9-12(10-14)15-2/h7,9,12,16H,3-6,8H2,1H3
InChIKeyVXWFZTYEXWAEPL-UHFFFAOYSA-N
XLogP2.79
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(butylamino)cyclopent-2-en-1-ylidene]-2-isocyanopropanenitrile?
The IUPAC name of 3-[2-(butylamino)cyclopent-2-en-1-ylidene]-2-isocyanopropanenitrile (CID 90742148) is 3-[2-(butylamino)cyclopent-2-en-1-ylidene]-2-isocyanopropanenitrile.
What is the SMILES notation for 3-[2-(butylamino)cyclopent-2-en-1-ylidene]-2-isocyanopropanenitrile?
The canonical SMILES for 3-[2-(butylamino)cyclopent-2-en-1-ylidene]-2-isocyanopropanenitrile is [C-]#[N+]C(C#N)C=C1CCC=C1NCCCC.
What is the InChIKey of 3-[2-(butylamino)cyclopent-2-en-1-ylidene]-2-isocyanopropanenitrile?
The InChIKey is VXWFZTYEXWAEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-3-4-8-16-13-7-5-6-11(13)9-12(10-14)15-2/h7,9,12,16H,3-6,8H2,1H3.
What are the key properties of 3-[2-(butylamino)cyclopent-2-en-1-ylidene]-2-isocyanopropanenitrile?
3-[2-(butylamino)cyclopent-2-en-1-ylidene]-2-isocyanopropanenitrile has a molecular weight of 215.30 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(butylamino)cyclopent-2-en-1-ylidene]-2-isocyanopropanenitrile is sourced from PubChem (CID 90742148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).