2-(2-isocyanoethyl)-2-prop-2-enylpentanedinitrile

C11H13N3 — CID 140732228

IUPAC2-(2-isocyanoethyl)-2-prop-2-enylpentanedinitrile
SMILES[C-]#[N+]CCC(C#N)(CC=C)CCC#N
InChIInChI=1S/C11H13N3/c1-3-5-11(10-13,6-4-8-12)7-9-14-2/h3H,1,4-7,9H2
InChIKeyHYFCNDXVHQEQSA-UHFFFAOYSA-N
MW187.25 g/mol
LogP2.69
Rot. Bonds6

About 2-(2-isocyanoethyl)-2-prop-2-enylpentanedinitrile

2-(2-isocyanoethyl)-2-prop-2-enylpentanedinitrile (PubChem CID 140732228) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 2-(2-isocyanoethyl)-2-prop-2-enylpentanedinitrile.

Molecular Properties

Compound Name2-(2-isocyanoethyl)-2-prop-2-enylpentanedinitrile
PubChem CID140732228
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name2-(2-isocyanoethyl)-2-prop-2-enylpentanedinitrile
SMILES[C-]#[N+]CCC(C#N)(CC=C)CCC#N
InChIInChI=1S/C11H13N3/c1-3-5-11(10-13,6-4-8-12)7-9-14-2/h3H,1,4-7,9H2
InChIKeyHYFCNDXVHQEQSA-UHFFFAOYSA-N
XLogP2.69
TPSA51.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanoethyl)-2-prop-2-enylpentanedinitrile?
The IUPAC name of 2-(2-isocyanoethyl)-2-prop-2-enylpentanedinitrile (CID 140732228) is 2-(2-isocyanoethyl)-2-prop-2-enylpentanedinitrile.
What is the SMILES notation for 2-(2-isocyanoethyl)-2-prop-2-enylpentanedinitrile?
The canonical SMILES for 2-(2-isocyanoethyl)-2-prop-2-enylpentanedinitrile is [C-]#[N+]CCC(C#N)(CC=C)CCC#N.
What is the InChIKey of 2-(2-isocyanoethyl)-2-prop-2-enylpentanedinitrile?
The InChIKey is HYFCNDXVHQEQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c1-3-5-11(10-13,6-4-8-12)7-9-14-2/h3H,1,4-7,9H2.
What are the key properties of 2-(2-isocyanoethyl)-2-prop-2-enylpentanedinitrile?
2-(2-isocyanoethyl)-2-prop-2-enylpentanedinitrile has a molecular weight of 187.25 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanoethyl)-2-prop-2-enylpentanedinitrile is sourced from PubChem (CID 140732228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).