1-(1-isocyanatopropan-2-yloxy)butane

C8H15NO2 — CID 23043135

IUPAC1-(1-isocyanatopropan-2-yloxy)butane
SMILESCCCCOC(C)CN=C=O
InChIInChI=1S/C8H15NO2/c1-3-4-5-11-8(2)6-9-7-10/h8H,3-6H2,1-2H3
InChIKeyOXRSBOBMQKVMEG-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.53
Rot. Bonds6

About 1-(1-isocyanatopropan-2-yloxy)butane

1-(1-isocyanatopropan-2-yloxy)butane (PubChem CID 23043135) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 1-(1-isocyanatopropan-2-yloxy)butane.

Molecular Properties

Compound Name1-(1-isocyanatopropan-2-yloxy)butane
PubChem CID23043135
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name1-(1-isocyanatopropan-2-yloxy)butane
SMILESCCCCOC(C)CN=C=O
InChIInChI=1S/C8H15NO2/c1-3-4-5-11-8(2)6-9-7-10/h8H,3-6H2,1-2H3
InChIKeyOXRSBOBMQKVMEG-UHFFFAOYSA-N
XLogP1.53
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1-isocyanatopropan-2-yloxy)butane?
The IUPAC name of 1-(1-isocyanatopropan-2-yloxy)butane (CID 23043135) is 1-(1-isocyanatopropan-2-yloxy)butane.
What is the SMILES notation for 1-(1-isocyanatopropan-2-yloxy)butane?
The canonical SMILES for 1-(1-isocyanatopropan-2-yloxy)butane is CCCCOC(C)CN=C=O.
What is the InChIKey of 1-(1-isocyanatopropan-2-yloxy)butane?
The InChIKey is OXRSBOBMQKVMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-4-5-11-8(2)6-9-7-10/h8H,3-6H2,1-2H3.
What are the key properties of 1-(1-isocyanatopropan-2-yloxy)butane?
1-(1-isocyanatopropan-2-yloxy)butane has a molecular weight of 157.21 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatopropan-2-yloxy)butane is sourced from PubChem (CID 23043135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).