2-ethyl-2-(2-isocyanoethyl)pentanedinitrile

C10H13N3 — CID 140875161

IUPAC2-ethyl-2-(2-isocyanoethyl)pentanedinitrile
SMILES[C-]#[N+]CCC(C#N)(CC)CCC#N
InChIInChI=1S/C10H13N3/c1-3-10(9-12,5-4-7-11)6-8-13-2/h3-6,8H2,1H3
InChIKeyYQKPTTPIDSKUFU-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.52
Rot. Bonds5

About 2-ethyl-2-(2-isocyanoethyl)pentanedinitrile

2-ethyl-2-(2-isocyanoethyl)pentanedinitrile (PubChem CID 140875161) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-ethyl-2-(2-isocyanoethyl)pentanedinitrile.

Molecular Properties

Compound Name2-ethyl-2-(2-isocyanoethyl)pentanedinitrile
PubChem CID140875161
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name2-ethyl-2-(2-isocyanoethyl)pentanedinitrile
SMILES[C-]#[N+]CCC(C#N)(CC)CCC#N
InChIInChI=1S/C10H13N3/c1-3-10(9-12,5-4-7-11)6-8-13-2/h3-6,8H2,1H3
InChIKeyYQKPTTPIDSKUFU-UHFFFAOYSA-N
XLogP2.52
TPSA51.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-isocyanoethyl)-2-prop-2-enylpentanedinitrile
CID 140732228
2,2-dimethylpentanedinitrile
CID 19809777
1-isocyanooctane;8-isocyanooctanenitrile
CID 161128912
4,4-dimethylpentanenitrile
CID 12656145
2-ethyl-2,5,5-tris(prop-2-enyl)hexanedinitrile
CID 137470419
2-ethyl-2-(hydroxymethyl)pentanenitrile
CID 139697217
3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile
CID 23569594
3-cyano-3-ethylhexanoic acid
CID 13260864
3-methylsulfanylpentane-1,3,5-tricarbonitrile
CID 146474780
2-hydroxy-2-methylpentanedinitrile
CID 23346026
4,4-dimethylpentanenitrile;2,2-dimethylpropane
CID 165090579
4,4-difluoroheptanenitrile
CID 116840828

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2-isocyanoethyl)pentanedinitrile?
The IUPAC name of 2-ethyl-2-(2-isocyanoethyl)pentanedinitrile (CID 140875161) is 2-ethyl-2-(2-isocyanoethyl)pentanedinitrile.
What is the SMILES notation for 2-ethyl-2-(2-isocyanoethyl)pentanedinitrile?
The canonical SMILES for 2-ethyl-2-(2-isocyanoethyl)pentanedinitrile is [C-]#[N+]CCC(C#N)(CC)CCC#N.
What is the InChIKey of 2-ethyl-2-(2-isocyanoethyl)pentanedinitrile?
The InChIKey is YQKPTTPIDSKUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c1-3-10(9-12,5-4-7-11)6-8-13-2/h3-6,8H2,1H3.
What are the key properties of 2-ethyl-2-(2-isocyanoethyl)pentanedinitrile?
2-ethyl-2-(2-isocyanoethyl)pentanedinitrile has a molecular weight of 175.23 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2-isocyanoethyl)pentanedinitrile is sourced from PubChem (CID 140875161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).