1-[(E)-3-chloroprop-2-enoxy]-3-isocyanatobenzene

C10H8ClNO2 — CID 119089268

IUPAC1-[(E)-3-chloroprop-2-enoxy]-3-isocyanatobenzene
SMILESO=C=Nc1cccc(OC/C=C/Cl)c1
InChIInChI=1S/C10H8ClNO2/c11-5-2-6-14-10-4-1-3-9(7-10)12-8-13/h1-5,7H,6H2/b5-2+
InChIKeyPQQDEAIRSBDGDG-GORDUTHDSA-N
MW209.63 g/mol
LogP2.79
Rot. Bonds4

About 1-[(E)-3-chloroprop-2-enoxy]-3-isocyanatobenzene

1-[(E)-3-chloroprop-2-enoxy]-3-isocyanatobenzene (PubChem CID 119089268) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enoxy]-3-isocyanatobenzene.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enoxy]-3-isocyanatobenzene
PubChem CID119089268
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name1-[(E)-3-chloroprop-2-enoxy]-3-isocyanatobenzene
SMILESO=C=Nc1cccc(OC/C=C/Cl)c1
InChIInChI=1S/C10H8ClNO2/c11-5-2-6-14-10-4-1-3-9(7-10)12-8-13/h1-5,7H,6H2/b5-2+
InChIKeyPQQDEAIRSBDGDG-GORDUTHDSA-N
XLogP2.79
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enoxy]-3-isocyanatobenzene?
The IUPAC name of 1-[(E)-3-chloroprop-2-enoxy]-3-isocyanatobenzene (CID 119089268) is 1-[(E)-3-chloroprop-2-enoxy]-3-isocyanatobenzene.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enoxy]-3-isocyanatobenzene?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enoxy]-3-isocyanatobenzene is O=C=Nc1cccc(OC/C=C/Cl)c1.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enoxy]-3-isocyanatobenzene?
The InChIKey is PQQDEAIRSBDGDG-GORDUTHDSA-N. The full InChI is InChI=1S/C10H8ClNO2/c11-5-2-6-14-10-4-1-3-9(7-10)12-8-13/h1-5,7H,6H2/b5-2+.
What are the key properties of 1-[(E)-3-chloroprop-2-enoxy]-3-isocyanatobenzene?
1-[(E)-3-chloroprop-2-enoxy]-3-isocyanatobenzene has a molecular weight of 209.63 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enoxy]-3-isocyanatobenzene is sourced from PubChem (CID 119089268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).