1-isocyanato-1-propoxyheptane

C11H21NO2 — CID 155127881

IUPAC1-isocyanato-1-propoxyheptane
SMILESCCCCCCC(N=C=O)OCCC
InChIInChI=1S/C11H21NO2/c1-3-5-6-7-8-11(12-10-13)14-9-4-2/h11H,3-9H2,1-2H3
InChIKeyGQOHKALWPSRWGN-UHFFFAOYSA-N
MW199.29 g/mol
LogP3.05
Rot. Bonds9

About 1-isocyanato-1-propoxyheptane

1-isocyanato-1-propoxyheptane (PubChem CID 155127881) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 1-isocyanato-1-propoxyheptane.

Molecular Properties

Compound Name1-isocyanato-1-propoxyheptane
PubChem CID155127881
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name1-isocyanato-1-propoxyheptane
SMILESCCCCCCC(N=C=O)OCCC
InChIInChI=1S/C11H21NO2/c1-3-5-6-7-8-11(12-10-13)14-9-4-2/h11H,3-9H2,1-2H3
InChIKeyGQOHKALWPSRWGN-UHFFFAOYSA-N
XLogP3.05
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 53.05
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-heptoxy-1-isocyanatoheptane
CID 175358668
1-ethoxy-1-isocyanatopentane
CID 155127899
(2S)-2-isocyanatooctane
CID 7018274
1,1-diisocyanatohexane;hydrogen peroxide
CID 174421669
4-isocyanatononadecyl cyanate
CID 162472649
1-ethoxy-1-nitrosotetradecane
CID 174268617
methyl (2S)-2-isocyanatooctanoate
CID 145435405
methyl 2-isocyanatononanoate
CID 141217801
9-bromo-10-isocyanatononadecane
CID 139935106
5-isocyanatononane
CID 153403979
1,1,1,7-tetraisocyanatododecane
CID 150641098
(7S)-1,7-diisocyanatoundecane
CID 89383286

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-1-propoxyheptane?
The IUPAC name of 1-isocyanato-1-propoxyheptane (CID 155127881) is 1-isocyanato-1-propoxyheptane.
What is the SMILES notation for 1-isocyanato-1-propoxyheptane?
The canonical SMILES for 1-isocyanato-1-propoxyheptane is CCCCCCC(N=C=O)OCCC.
What is the InChIKey of 1-isocyanato-1-propoxyheptane?
The InChIKey is GQOHKALWPSRWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-3-5-6-7-8-11(12-10-13)14-9-4-2/h11H,3-9H2,1-2H3.
What are the key properties of 1-isocyanato-1-propoxyheptane?
1-isocyanato-1-propoxyheptane has a molecular weight of 199.29 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-1-propoxyheptane is sourced from PubChem (CID 155127881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).