2-butyl-5-isocyanato-1,3-benzodioxole

C12H13NO3 — CID 88538325

IUPAC2-butyl-5-isocyanato-1,3-benzodioxole
SMILESCCCCC1Oc2ccc(N=C=O)cc2O1
InChIInChI=1S/C12H13NO3/c1-2-3-4-12-15-10-6-5-9(13-8-14)7-11(10)16-12/h5-7,12H,2-4H2,1H3
InChIKeyGKTCXWUUSQVEDD-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.94
Rot. Bonds4

About 2-butyl-5-isocyanato-1,3-benzodioxole

2-butyl-5-isocyanato-1,3-benzodioxole (PubChem CID 88538325) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-butyl-5-isocyanato-1,3-benzodioxole.

Molecular Properties

Compound Name2-butyl-5-isocyanato-1,3-benzodioxole
PubChem CID88538325
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-butyl-5-isocyanato-1,3-benzodioxole
SMILESCCCCC1Oc2ccc(N=C=O)cc2O1
InChIInChI=1S/C12H13NO3/c1-2-3-4-12-15-10-6-5-9(13-8-14)7-11(10)16-12/h5-7,12H,2-4H2,1H3
InChIKeyGKTCXWUUSQVEDD-UHFFFAOYSA-N
XLogP2.94
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-butyl-5-isocyanato-1,3-benzodioxole?
The IUPAC name of 2-butyl-5-isocyanato-1,3-benzodioxole (CID 88538325) is 2-butyl-5-isocyanato-1,3-benzodioxole.
What is the SMILES notation for 2-butyl-5-isocyanato-1,3-benzodioxole?
The canonical SMILES for 2-butyl-5-isocyanato-1,3-benzodioxole is CCCCC1Oc2ccc(N=C=O)cc2O1.
What is the InChIKey of 2-butyl-5-isocyanato-1,3-benzodioxole?
The InChIKey is GKTCXWUUSQVEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-3-4-12-15-10-6-5-9(13-8-14)7-11(10)16-12/h5-7,12H,2-4H2,1H3.
What are the key properties of 2-butyl-5-isocyanato-1,3-benzodioxole?
2-butyl-5-isocyanato-1,3-benzodioxole has a molecular weight of 219.24 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-isocyanato-1,3-benzodioxole is sourced from PubChem (CID 88538325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).