3-(isocyanomethyl)pentanedinitrile

C7H7N3 — CID 166506092

IUPAC3-(isocyanomethyl)pentanedinitrile
SMILES[C-]#[N+]CC(CC#N)CC#N
InChIInChI=1S/C7H7N3/c1-10-6-7(2-4-8)3-5-9/h7H,2-3,6H2
InChIKeyBJCOWYJZJXSFTG-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.35
Rot. Bonds3

About 3-(isocyanomethyl)pentanedinitrile

3-(isocyanomethyl)pentanedinitrile (PubChem CID 166506092) has the molecular formula C7H7N3 and a molecular weight of 133.15 g/mol. Its IUPAC name is 3-(isocyanomethyl)pentanedinitrile.

Molecular Properties

Compound Name3-(isocyanomethyl)pentanedinitrile
PubChem CID166506092
Molecular FormulaC7H7N3
Molecular Weight133.15 g/mol
Exact Mass133.06
IUPAC Name3-(isocyanomethyl)pentanedinitrile
SMILES[C-]#[N+]CC(CC#N)CC#N
InChIInChI=1S/C7H7N3/c1-10-6-7(2-4-8)3-5-9/h7H,2-3,6H2
InChIKeyBJCOWYJZJXSFTG-UHFFFAOYSA-N
XLogP1.35
TPSA51.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.35
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

1-cyano-3-isocyanopropan-2-olate
CID 58288801
2-(isocyanomethyl)butanedinitrile
CID 167605832
3-(cyanomethyl)octanedinitrile
CID 122418868
3-(fluoromethyl)pentanenitrile
CID 105427043
3-hydroxypentanedi(15N)nitrile
CID 25240589
ethane-1,1,2-tricarbonitrile
CID 534221
3,3-dichloropropanenitrile
CID 18537751
3-cyclohexyl-3-[[(3R,6R)-6-(1-cyclohexyl-2-isocyanoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propanenitrile
CID 162118134
CID 172716670
CID 172716670
3-hexylnonanenitrile
CID 174880695
5-(1,3-dioxolan-2-yl)-3-(hydroxymethyl)pentanenitrile
CID 11367425
3-ethylundecanenitrile
CID 143365530

Frequently Asked Questions

What is the IUPAC name of 3-(isocyanomethyl)pentanedinitrile?
The IUPAC name of 3-(isocyanomethyl)pentanedinitrile (CID 166506092) is 3-(isocyanomethyl)pentanedinitrile.
What is the SMILES notation for 3-(isocyanomethyl)pentanedinitrile?
The canonical SMILES for 3-(isocyanomethyl)pentanedinitrile is [C-]#[N+]CC(CC#N)CC#N.
What is the InChIKey of 3-(isocyanomethyl)pentanedinitrile?
The InChIKey is BJCOWYJZJXSFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3/c1-10-6-7(2-4-8)3-5-9/h7H,2-3,6H2.
What are the key properties of 3-(isocyanomethyl)pentanedinitrile?
3-(isocyanomethyl)pentanedinitrile has a molecular weight of 133.15 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isocyanomethyl)pentanedinitrile is sourced from PubChem (CID 166506092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).