4-isocyanatobut-1-enylbenzene

C11H11NO — CID 54405222

IUPAC4-isocyanatobut-1-enylbenzene
SMILESO=C=NCCC=Cc1ccccc1
InChIInChI=1S/C11H11NO/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-4,6-8H,5,9H2
InChIKeyVQFLLTPDELQHPW-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.43
Rot. Bonds4

About 4-isocyanatobut-1-enylbenzene

4-isocyanatobut-1-enylbenzene (PubChem CID 54405222) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 4-isocyanatobut-1-enylbenzene.

Molecular Properties

Compound Name4-isocyanatobut-1-enylbenzene
PubChem CID54405222
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name4-isocyanatobut-1-enylbenzene
SMILESO=C=NCCC=Cc1ccccc1
InChIInChI=1S/C11H11NO/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-4,6-8H,5,9H2
InChIKeyVQFLLTPDELQHPW-UHFFFAOYSA-N
XLogP2.43
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-isocyanatobut-1-enylbenzene?
The IUPAC name of 4-isocyanatobut-1-enylbenzene (CID 54405222) is 4-isocyanatobut-1-enylbenzene.
What is the SMILES notation for 4-isocyanatobut-1-enylbenzene?
The canonical SMILES for 4-isocyanatobut-1-enylbenzene is O=C=NCCC=Cc1ccccc1.
What is the InChIKey of 4-isocyanatobut-1-enylbenzene?
The InChIKey is VQFLLTPDELQHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-4,6-8H,5,9H2.
What are the key properties of 4-isocyanatobut-1-enylbenzene?
4-isocyanatobut-1-enylbenzene has a molecular weight of 173.21 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanatobut-1-enylbenzene is sourced from PubChem (CID 54405222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).