2-chloro-3-isocyanatopropanenitrile

C4H3ClN2O — CID 12568233

IUPAC2-chloro-3-isocyanatopropanenitrile
SMILESN#CC(Cl)CN=C=O
InChIInChI=1S/C4H3ClN2O/c5-4(1-6)2-7-3-8/h4H,2H2
InChIKeyNVMLBTJTSGUTAW-UHFFFAOYSA-N
MW130.53 g/mol
LogP0.45
Rot. Bonds2

About 2-chloro-3-isocyanatopropanenitrile

2-chloro-3-isocyanatopropanenitrile (PubChem CID 12568233) has the molecular formula C4H3ClN2O and a molecular weight of 130.53 g/mol. Its IUPAC name is 2-chloro-3-isocyanatopropanenitrile.

Molecular Properties

Compound Name2-chloro-3-isocyanatopropanenitrile
PubChem CID12568233
Molecular FormulaC4H3ClN2O
Molecular Weight130.53 g/mol
Exact Mass129.99
IUPAC Name2-chloro-3-isocyanatopropanenitrile
SMILESN#CC(Cl)CN=C=O
InChIInChI=1S/C4H3ClN2O/c5-4(1-6)2-7-3-8/h4H,2H2
InChIKeyNVMLBTJTSGUTAW-UHFFFAOYSA-N
XLogP0.45
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.53
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-isocyanatopropanenitrile?
The IUPAC name of 2-chloro-3-isocyanatopropanenitrile (CID 12568233) is 2-chloro-3-isocyanatopropanenitrile.
What is the SMILES notation for 2-chloro-3-isocyanatopropanenitrile?
The canonical SMILES for 2-chloro-3-isocyanatopropanenitrile is N#CC(Cl)CN=C=O.
What is the InChIKey of 2-chloro-3-isocyanatopropanenitrile?
The InChIKey is NVMLBTJTSGUTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClN2O/c5-4(1-6)2-7-3-8/h4H,2H2.
What are the key properties of 2-chloro-3-isocyanatopropanenitrile?
2-chloro-3-isocyanatopropanenitrile has a molecular weight of 130.53 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-isocyanatopropanenitrile is sourced from PubChem (CID 12568233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).