1-but-2-en-2-yl-4-(1-isocyanatobutan-2-yl)benzene

C15H19NO — CID 173345677

IUPAC1-but-2-en-2-yl-4-(1-isocyanatobutan-2-yl)benzene
SMILESCC=C(C)c1ccc(C(CC)CN=C=O)cc1
InChIInChI=1S/C15H19NO/c1-4-12(3)14-6-8-15(9-7-14)13(5-2)10-16-11-17/h4,6-9,13H,5,10H2,1-3H3
InChIKeyCQTUIWGIVFBJIH-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.94
Rot. Bonds5

About 1-but-2-en-2-yl-4-(1-isocyanatobutan-2-yl)benzene

1-but-2-en-2-yl-4-(1-isocyanatobutan-2-yl)benzene (PubChem CID 173345677) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-but-2-en-2-yl-4-(1-isocyanatobutan-2-yl)benzene.

Molecular Properties

Compound Name1-but-2-en-2-yl-4-(1-isocyanatobutan-2-yl)benzene
PubChem CID173345677
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name1-but-2-en-2-yl-4-(1-isocyanatobutan-2-yl)benzene
SMILESCC=C(C)c1ccc(C(CC)CN=C=O)cc1
InChIInChI=1S/C15H19NO/c1-4-12(3)14-6-8-15(9-7-14)13(5-2)10-16-11-17/h4,6-9,13H,5,10H2,1-3H3
InChIKeyCQTUIWGIVFBJIH-UHFFFAOYSA-N
XLogP3.94
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.94
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-but-2-en-2-yl-4-(1-isocyanatobutan-2-yl)benzene?
The IUPAC name of 1-but-2-en-2-yl-4-(1-isocyanatobutan-2-yl)benzene (CID 173345677) is 1-but-2-en-2-yl-4-(1-isocyanatobutan-2-yl)benzene.
What is the SMILES notation for 1-but-2-en-2-yl-4-(1-isocyanatobutan-2-yl)benzene?
The canonical SMILES for 1-but-2-en-2-yl-4-(1-isocyanatobutan-2-yl)benzene is CC=C(C)c1ccc(C(CC)CN=C=O)cc1.
What is the InChIKey of 1-but-2-en-2-yl-4-(1-isocyanatobutan-2-yl)benzene?
The InChIKey is CQTUIWGIVFBJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-4-12(3)14-6-8-15(9-7-14)13(5-2)10-16-11-17/h4,6-9,13H,5,10H2,1-3H3.
What are the key properties of 1-but-2-en-2-yl-4-(1-isocyanatobutan-2-yl)benzene?
1-but-2-en-2-yl-4-(1-isocyanatobutan-2-yl)benzene has a molecular weight of 229.32 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-en-2-yl-4-(1-isocyanatobutan-2-yl)benzene is sourced from PubChem (CID 173345677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).