1-isocyanatoprop-2-enylbenzene

C10H9NO — CID 582710

IUPAC1-isocyanatoprop-2-enylbenzene
SMILESC=CC(N=C=O)c1ccccc1
InChIInChI=1S/C10H9NO/c1-2-10(11-8-12)9-6-4-3-5-7-9/h2-7,10H,1H2
InChIKeyGNEPBTGCKNEPNE-UHFFFAOYSA-N
MW159.19 g/mol
LogP2.25
Rot. Bonds3

About 1-isocyanatoprop-2-enylbenzene

1-isocyanatoprop-2-enylbenzene (PubChem CID 582710) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 1-isocyanatoprop-2-enylbenzene.

Molecular Properties

Compound Name1-isocyanatoprop-2-enylbenzene
PubChem CID582710
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name1-isocyanatoprop-2-enylbenzene
SMILESC=CC(N=C=O)c1ccccc1
InChIInChI=1S/C10H9NO/c1-2-10(11-8-12)9-6-4-3-5-7-9/h2-7,10H,1H2
InChIKeyGNEPBTGCKNEPNE-UHFFFAOYSA-N
XLogP2.25
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 52.25
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanatoprop-2-enylbenzene?
The IUPAC name of 1-isocyanatoprop-2-enylbenzene (CID 582710) is 1-isocyanatoprop-2-enylbenzene.
What is the SMILES notation for 1-isocyanatoprop-2-enylbenzene?
The canonical SMILES for 1-isocyanatoprop-2-enylbenzene is C=CC(N=C=O)c1ccccc1.
What is the InChIKey of 1-isocyanatoprop-2-enylbenzene?
The InChIKey is GNEPBTGCKNEPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c1-2-10(11-8-12)9-6-4-3-5-7-9/h2-7,10H,1H2.
What are the key properties of 1-isocyanatoprop-2-enylbenzene?
1-isocyanatoprop-2-enylbenzene has a molecular weight of 159.19 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatoprop-2-enylbenzene is sourced from PubChem (CID 582710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).