1-butyl-4-isocyanatobenzene

C11H13NO — CID 2796313

IUPAC1-butyl-4-isocyanatobenzene
SMILESCCCCc1ccc(N=C=O)cc1
InChIInChI=1S/C11H13NO/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h5-8H,2-4H2,1H3
InChIKeyLJJRXPXDTAUVQU-UHFFFAOYSA-N
MW175.23 g/mol
LogP3.00
Rot. Bonds4

About 1-butyl-4-isocyanatobenzene

1-butyl-4-isocyanatobenzene (PubChem CID 2796313) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-butyl-4-isocyanatobenzene.

Molecular Properties

Compound Name1-butyl-4-isocyanatobenzene
PubChem CID2796313
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1-butyl-4-isocyanatobenzene
SMILESCCCCc1ccc(N=C=O)cc1
InChIInChI=1S/C11H13NO/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h5-8H,2-4H2,1H3
InChIKeyLJJRXPXDTAUVQU-UHFFFAOYSA-N
XLogP3.00
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 53.00
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-butyl-4-isocyanatobenzene?
The IUPAC name of 1-butyl-4-isocyanatobenzene (CID 2796313) is 1-butyl-4-isocyanatobenzene.
What is the SMILES notation for 1-butyl-4-isocyanatobenzene?
The canonical SMILES for 1-butyl-4-isocyanatobenzene is CCCCc1ccc(N=C=O)cc1.
What is the InChIKey of 1-butyl-4-isocyanatobenzene?
The InChIKey is LJJRXPXDTAUVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h5-8H,2-4H2,1H3.
What are the key properties of 1-butyl-4-isocyanatobenzene?
1-butyl-4-isocyanatobenzene has a molecular weight of 175.23 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-isocyanatobenzene is sourced from PubChem (CID 2796313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).