1-tert-butyl-3-isocyanatobenzene

C11H13NO — CID 22311124

IUPAC1-tert-butyl-3-isocyanatobenzene
SMILESCC(C)(C)c1cccc(N=C=O)c1
InChIInChI=1S/C11H13NO/c1-11(2,3)9-5-4-6-10(7-9)12-8-13/h4-7H,1-3H3
InChIKeyXCRZAUANPRGEST-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.95
Rot. Bonds1

About 1-tert-butyl-3-isocyanatobenzene

1-tert-butyl-3-isocyanatobenzene (PubChem CID 22311124) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-tert-butyl-3-isocyanatobenzene.

Molecular Properties

Compound Name1-tert-butyl-3-isocyanatobenzene
PubChem CID22311124
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1-tert-butyl-3-isocyanatobenzene
SMILESCC(C)(C)c1cccc(N=C=O)c1
InChIInChI=1S/C11H13NO/c1-11(2,3)9-5-4-6-10(7-9)12-8-13/h4-7H,1-3H3
InChIKeyXCRZAUANPRGEST-UHFFFAOYSA-N
XLogP2.95
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.95
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-tert-butyl-3-isocyanatobenzene?
The IUPAC name of 1-tert-butyl-3-isocyanatobenzene (CID 22311124) is 1-tert-butyl-3-isocyanatobenzene.
What is the SMILES notation for 1-tert-butyl-3-isocyanatobenzene?
The canonical SMILES for 1-tert-butyl-3-isocyanatobenzene is CC(C)(C)c1cccc(N=C=O)c1.
What is the InChIKey of 1-tert-butyl-3-isocyanatobenzene?
The InChIKey is XCRZAUANPRGEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-11(2,3)9-5-4-6-10(7-9)12-8-13/h4-7H,1-3H3.
What are the key properties of 1-tert-butyl-3-isocyanatobenzene?
1-tert-butyl-3-isocyanatobenzene has a molecular weight of 175.23 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-isocyanatobenzene is sourced from PubChem (CID 22311124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).