1-chloro-3-isocyanatoprop-1-ene

C4H4ClNO — CID 151240054

IUPAC1-chloro-3-isocyanatoprop-1-ene
SMILESO=C=NCC=CCl
InChIInChI=1S/C4H4ClNO/c5-2-1-3-6-4-7/h1-2H,3H2
InChIKeyNQCOSSJLHYFUPZ-UHFFFAOYSA-N
MW117.53 g/mol
LogP1.07
Rot. Bonds2

About 1-chloro-3-isocyanatoprop-1-ene

1-chloro-3-isocyanatoprop-1-ene (PubChem CID 151240054) has the molecular formula C4H4ClNO and a molecular weight of 117.53 g/mol. Its IUPAC name is 1-chloro-3-isocyanatoprop-1-ene.

Molecular Properties

Compound Name1-chloro-3-isocyanatoprop-1-ene
PubChem CID151240054
Molecular FormulaC4H4ClNO
Molecular Weight117.53 g/mol
Exact Mass117.00
IUPAC Name1-chloro-3-isocyanatoprop-1-ene
SMILESO=C=NCC=CCl
InChIInChI=1S/C4H4ClNO/c5-2-1-3-6-4-7/h1-2H,3H2
InChIKeyNQCOSSJLHYFUPZ-UHFFFAOYSA-N
XLogP1.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.53
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 1-chloro-3-isocyanatoprop-1-ene?
The IUPAC name of 1-chloro-3-isocyanatoprop-1-ene (CID 151240054) is 1-chloro-3-isocyanatoprop-1-ene.
What is the SMILES notation for 1-chloro-3-isocyanatoprop-1-ene?
The canonical SMILES for 1-chloro-3-isocyanatoprop-1-ene is O=C=NCC=CCl.
What is the InChIKey of 1-chloro-3-isocyanatoprop-1-ene?
The InChIKey is NQCOSSJLHYFUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClNO/c5-2-1-3-6-4-7/h1-2H,3H2.
What are the key properties of 1-chloro-3-isocyanatoprop-1-ene?
1-chloro-3-isocyanatoprop-1-ene has a molecular weight of 117.53 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-isocyanatoprop-1-ene is sourced from PubChem (CID 151240054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).