(E)-3-chloro-1-isocyanatoprop-1-ene

C4H4ClNO — CID 15515180

IUPAC(E)-3-chloro-1-isocyanatoprop-1-ene
SMILESO=C=N/C=C/CCl
InChIInChI=1S/C4H4ClNO/c5-2-1-3-6-4-7/h1,3H,2H2/b3-1+
InChIKeyKKNOMXBDYHKBOZ-HNQUOIGGSA-N
MW117.53 g/mol
LogP1.07
Rot. Bonds2

About (E)-3-chloro-1-isocyanatoprop-1-ene

(E)-3-chloro-1-isocyanatoprop-1-ene (PubChem CID 15515180) has the molecular formula C4H4ClNO and a molecular weight of 117.53 g/mol. Its IUPAC name is (E)-3-chloro-1-isocyanatoprop-1-ene.

Molecular Properties

Compound Name(E)-3-chloro-1-isocyanatoprop-1-ene
PubChem CID15515180
Molecular FormulaC4H4ClNO
Molecular Weight117.53 g/mol
Exact Mass117.00
IUPAC Name(E)-3-chloro-1-isocyanatoprop-1-ene
SMILESO=C=N/C=C/CCl
InChIInChI=1S/C4H4ClNO/c5-2-1-3-6-4-7/h1,3H,2H2/b3-1+
InChIKeyKKNOMXBDYHKBOZ-HNQUOIGGSA-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze (E)-3-chloro-1-isocyanatoprop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-1-isocyanatoprop-1-ene?
The IUPAC name of (E)-3-chloro-1-isocyanatoprop-1-ene (CID 15515180) is (E)-3-chloro-1-isocyanatoprop-1-ene.
What is the SMILES notation for (E)-3-chloro-1-isocyanatoprop-1-ene?
The canonical SMILES for (E)-3-chloro-1-isocyanatoprop-1-ene is O=C=N/C=C/CCl.
What is the InChIKey of (E)-3-chloro-1-isocyanatoprop-1-ene?
The InChIKey is KKNOMXBDYHKBOZ-HNQUOIGGSA-N. The full InChI is InChI=1S/C4H4ClNO/c5-2-1-3-6-4-7/h1,3H,2H2/b3-1+.
What are the key properties of (E)-3-chloro-1-isocyanatoprop-1-ene?
(E)-3-chloro-1-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 (E)-3-chloro-1-isocyanatoprop-1-ene is sourced from PubChem (CID 15515180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).