2-isocyanatobutanenitrile

C5H6N2O — CID 82885610

IUPAC2-isocyanatobutanenitrile
SMILESCCC(C#N)N=C=O
InChIInChI=1S/C5H6N2O/c1-2-5(3-6)7-4-8/h5H,2H2,1H3
InChIKeyGEZJQEFDABLUBG-UHFFFAOYSA-N
MW110.12 g/mol
LogP0.62
Rot. Bonds2

About 2-isocyanatobutanenitrile

2-isocyanatobutanenitrile (PubChem CID 82885610) has the molecular formula C5H6N2O and a molecular weight of 110.12 g/mol. Its IUPAC name is 2-isocyanatobutanenitrile.

Molecular Properties

Compound Name2-isocyanatobutanenitrile
PubChem CID82885610
Molecular FormulaC5H6N2O
Molecular Weight110.12 g/mol
Exact Mass110.05
IUPAC Name2-isocyanatobutanenitrile
SMILESCCC(C#N)N=C=O
InChIInChI=1S/C5H6N2O/c1-2-5(3-6)7-4-8/h5H,2H2,1H3
InChIKeyGEZJQEFDABLUBG-UHFFFAOYSA-N
XLogP0.62
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.12
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-isocyanato-3-methylpentane
CID 95014485
2-isocyanato-3-methylpentane
CID 63109842
3,7-diisocyanatononane
CID 146172232
3-isocyanatopent-1-ene
CID 168869784
1-isocyanatopropoxysilane
CID 173169842
1,3-bis(1-isocyanatopropyl)-5-methoxybenzene
CID 87777076
4-isocyanatoheptane
CID 22102269
3-(diisocyanatomethyl)hexane
CID 89311112
1-ethenoxy-2-isocyanatobutane
CID 19010669
5-isocyanatononane
CID 153403979
2-chloro-3-isocyanatopropanenitrile
CID 12568233
2-(benzhydrylideneamino)butanenitrile
CID 24977176

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatobutanenitrile?
The IUPAC name of 2-isocyanatobutanenitrile (CID 82885610) is 2-isocyanatobutanenitrile.
What is the SMILES notation for 2-isocyanatobutanenitrile?
The canonical SMILES for 2-isocyanatobutanenitrile is CCC(C#N)N=C=O.
What is the InChIKey of 2-isocyanatobutanenitrile?
The InChIKey is GEZJQEFDABLUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O/c1-2-5(3-6)7-4-8/h5H,2H2,1H3.
What are the key properties of 2-isocyanatobutanenitrile?
2-isocyanatobutanenitrile has a molecular weight of 110.12 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatobutanenitrile is sourced from PubChem (CID 82885610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).