1,3-ditert-butyl-5-isocyanatobenzene

C15H21NO — CID 19840077

IUPAC1,3-ditert-butyl-5-isocyanatobenzene
SMILESCC(C)(C)c1cc(N=C=O)cc(C(C)(C)C)c1
InChIInChI=1S/C15H21NO/c1-14(2,3)11-7-12(15(4,5)6)9-13(8-11)16-10-17/h7-9H,1-6H3
InChIKeyBYFNSYRFXVKPQE-UHFFFAOYSA-N
MW231.34 g/mol
LogP4.25
Rot. Bonds1

About 1,3-ditert-butyl-5-isocyanatobenzene

1,3-ditert-butyl-5-isocyanatobenzene (PubChem CID 19840077) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-isocyanatobenzene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-isocyanatobenzene
PubChem CID19840077
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1,3-ditert-butyl-5-isocyanatobenzene
SMILESCC(C)(C)c1cc(N=C=O)cc(C(C)(C)C)c1
InChIInChI=1S/C15H21NO/c1-14(2,3)11-7-12(15(4,5)6)9-13(8-11)16-10-17/h7-9H,1-6H3
InChIKeyBYFNSYRFXVKPQE-UHFFFAOYSA-N
XLogP4.25
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 54.25
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-isocyanatobenzene?
The IUPAC name of 1,3-ditert-butyl-5-isocyanatobenzene (CID 19840077) is 1,3-ditert-butyl-5-isocyanatobenzene.
What is the SMILES notation for 1,3-ditert-butyl-5-isocyanatobenzene?
The canonical SMILES for 1,3-ditert-butyl-5-isocyanatobenzene is CC(C)(C)c1cc(N=C=O)cc(C(C)(C)C)c1.
What is the InChIKey of 1,3-ditert-butyl-5-isocyanatobenzene?
The InChIKey is BYFNSYRFXVKPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-14(2,3)11-7-12(15(4,5)6)9-13(8-11)16-10-17/h7-9H,1-6H3.
What are the key properties of 1,3-ditert-butyl-5-isocyanatobenzene?
1,3-ditert-butyl-5-isocyanatobenzene has a molecular weight of 231.34 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-isocyanatobenzene is sourced from PubChem (CID 19840077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).