1-(3-isocyanatopropoxy)butane

C8H15NO2 — CID 17132555

IUPAC1-(3-isocyanatopropoxy)butane
SMILESCCCCOCCCN=C=O
InChIInChI=1S/C8H15NO2/c1-2-3-6-11-7-4-5-9-8-10/h2-7H2,1H3
InChIKeyNJLYUINWLSVLFJ-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.53
Rot. Bonds7

About 1-(3-isocyanatopropoxy)butane

1-(3-isocyanatopropoxy)butane (PubChem CID 17132555) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 1-(3-isocyanatopropoxy)butane.

Molecular Properties

Compound Name1-(3-isocyanatopropoxy)butane
PubChem CID17132555
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name1-(3-isocyanatopropoxy)butane
SMILESCCCCOCCCN=C=O
InChIInChI=1S/C8H15NO2/c1-2-3-6-11-7-4-5-9-8-10/h2-7H2,1H3
InChIKeyNJLYUINWLSVLFJ-UHFFFAOYSA-N
XLogP1.53
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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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Related Compounds

1-Ethoxy-3-isocyanatopropane
CID 15430779
1-Isocyanato-3-methoxypropane
CID 18941915
1-(1-Isocyanatoethoxy)butane
CID 12357592
1-(2-Isocyanatoethoxy)butane
CID 57160711
1,4-Diisocyanato-1-propoxybutane
CID 17775402
1-Ethoxy-1-isocyanatopropane
CID 18003110
1-Isocyanato-3-(3-isocyanatopropoxy)propane
CID 21225484
1-Isocyanato-1-(1-isocyanatopropoxy)propane
CID 21702720
1,4-Bis(3-isocyanatopropoxy)butane
CID 22446077
1-Isocyanato-1-methoxypropane
CID 22501420
1-(1-Isocyanatopropan-2-yloxy)butane
CID 23043135
1-Isocyanato-3-(propan-2-yloxy)propane
CID 24271372

Frequently Asked Questions

What is the IUPAC name of 1-(3-isocyanatopropoxy)butane?
The IUPAC name of 1-(3-isocyanatopropoxy)butane (CID 17132555) is 1-(3-isocyanatopropoxy)butane.
What is the SMILES notation for 1-(3-isocyanatopropoxy)butane?
The canonical SMILES for 1-(3-isocyanatopropoxy)butane is CCCCOCCCN=C=O.
What is the InChIKey of 1-(3-isocyanatopropoxy)butane?
The InChIKey is NJLYUINWLSVLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-2-3-6-11-7-4-5-9-8-10/h2-7H2,1H3.
What are the key properties of 1-(3-isocyanatopropoxy)butane?
1-(3-isocyanatopropoxy)butane has a molecular weight of 157.21 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyanatopropoxy)butane is sourced from PubChem (CID 17132555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).