(Z)-3-[2-(butylamino)cyclopenten-1-yl]-2-isocyanoprop-2-enenitrile

C13H17N3 — CID 59927449

IUPAC(Z)-3-[2-(butylamino)cyclopenten-1-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\C1=C(NCCCC)CCC1
InChIInChI=1S/C13H17N3/c1-3-4-8-16-13-7-5-6-11(13)9-12(10-14)15-2/h9,16H,3-8H2,1H3/b12-9-
InChIKeyHQENFGSZNPSRSO-XFXZXTDPSA-N
MW215.30 g/mol
LogP3.14
Rot. Bonds5

About (Z)-3-[2-(butylamino)cyclopenten-1-yl]-2-isocyanoprop-2-enenitrile

(Z)-3-[2-(butylamino)cyclopenten-1-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 59927449) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is (Z)-3-[2-(butylamino)cyclopenten-1-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2-(butylamino)cyclopenten-1-yl]-2-isocyanoprop-2-enenitrile
PubChem CID59927449
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name(Z)-3-[2-(butylamino)cyclopenten-1-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\C1=C(NCCCC)CCC1
InChIInChI=1S/C13H17N3/c1-3-4-8-16-13-7-5-6-11(13)9-12(10-14)15-2/h9,16H,3-8H2,1H3/b12-9-
InChIKeyHQENFGSZNPSRSO-XFXZXTDPSA-N
XLogP3.14
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 ≤ 53.14
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'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(butylamino)cyclopenten-1-yl]-2-isocyanoprop-2-enenitrile?
The IUPAC name of (Z)-3-[2-(butylamino)cyclopenten-1-yl]-2-isocyanoprop-2-enenitrile (CID 59927449) is (Z)-3-[2-(butylamino)cyclopenten-1-yl]-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2-(butylamino)cyclopenten-1-yl]-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (Z)-3-[2-(butylamino)cyclopenten-1-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\C1=C(NCCCC)CCC1.
What is the InChIKey of (Z)-3-[2-(butylamino)cyclopenten-1-yl]-2-isocyanoprop-2-enenitrile?
The InChIKey is HQENFGSZNPSRSO-XFXZXTDPSA-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/h9,16H,3-8H2,1H3/b12-9-.
What are the key properties of (Z)-3-[2-(butylamino)cyclopenten-1-yl]-2-isocyanoprop-2-enenitrile?
(Z)-3-[2-(butylamino)cyclopenten-1-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 215.30 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(butylamino)cyclopenten-1-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 59927449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).