4-isocyanato-2-(isocyanatomethyl)butanenitrile

C7H7N3O2 — CID 102249720

IUPAC4-isocyanato-2-(isocyanatomethyl)butanenitrile
SMILESN#CC(CCN=C=O)CN=C=O
InChIInChI=1S/C7H7N3O2/c8-3-7(4-10-6-12)1-2-9-5-11/h7H,1-2,4H2
InChIKeyIAHFKCOGDLCGHH-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.19
Rot. Bonds5

About 4-isocyanato-2-(isocyanatomethyl)butanenitrile

4-isocyanato-2-(isocyanatomethyl)butanenitrile (PubChem CID 102249720) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is 4-isocyanato-2-(isocyanatomethyl)butanenitrile.

Molecular Properties

Compound Name4-isocyanato-2-(isocyanatomethyl)butanenitrile
PubChem CID102249720
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Name4-isocyanato-2-(isocyanatomethyl)butanenitrile
SMILESN#CC(CCN=C=O)CN=C=O
InChIInChI=1S/C7H7N3O2/c8-3-7(4-10-6-12)1-2-9-5-11/h7H,1-2,4H2
InChIKeyIAHFKCOGDLCGHH-UHFFFAOYSA-N
XLogP0.19
TPSA82.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,9-bis(2-isocyanatoethyl)decanedinitrile
CID 102249721
2-chloro-3-isocyanatopropanenitrile
CID 12568233
(2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane
CID 98048489
2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane
CID 160860673
3-ethyl-1,5-diisocyanatopentane
CID 18990756
1,1,4,6-tetraisocyanatohexane
CID 152640510
1,3-diisocyanatobutane
CID 22019922
1,3-diisocyanatopropane-1-thiol
CID 57115896
1,2,3,6-tetraisocyanatohexane
CID 91150908
1,2-diisocyanatoethane;hydrazine
CID 155127889
1-isocyanato-4-(isocyanatomethyl)heptane
CID 141070671
2,3-difluoro-1,8-diisocyanatooctane
CID 89251387

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-2-(isocyanatomethyl)butanenitrile?
The IUPAC name of 4-isocyanato-2-(isocyanatomethyl)butanenitrile (CID 102249720) is 4-isocyanato-2-(isocyanatomethyl)butanenitrile.
What is the SMILES notation for 4-isocyanato-2-(isocyanatomethyl)butanenitrile?
The canonical SMILES for 4-isocyanato-2-(isocyanatomethyl)butanenitrile is N#CC(CCN=C=O)CN=C=O.
What is the InChIKey of 4-isocyanato-2-(isocyanatomethyl)butanenitrile?
The InChIKey is IAHFKCOGDLCGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c8-3-7(4-10-6-12)1-2-9-5-11/h7H,1-2,4H2.
What are the key properties of 4-isocyanato-2-(isocyanatomethyl)butanenitrile?
4-isocyanato-2-(isocyanatomethyl)butanenitrile has a molecular weight of 165.15 g/mol, XLogP of 0.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-2-(isocyanatomethyl)butanenitrile is sourced from PubChem (CID 102249720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).