1-isocyanato-7-propoxyheptane

C11H21NO2 — CID 155127883

IUPAC1-isocyanato-7-propoxyheptane
SMILESCCCOCCCCCCCN=C=O
InChIInChI=1S/C11H21NO2/c1-2-9-14-10-7-5-3-4-6-8-12-11-13/h2-10H2,1H3
InChIKeyURTSHCRWYYYBHW-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.70
Rot. Bonds10

About 1-isocyanato-7-propoxyheptane

1-isocyanato-7-propoxyheptane (PubChem CID 155127883) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 1-isocyanato-7-propoxyheptane.

Molecular Properties

Compound Name1-isocyanato-7-propoxyheptane
PubChem CID155127883
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name1-isocyanato-7-propoxyheptane
SMILESCCCOCCCCCCCN=C=O
InChIInChI=1S/C11H21NO2/c1-2-9-14-10-7-5-3-4-6-8-12-11-13/h2-10H2,1H3
InChIKeyURTSHCRWYYYBHW-UHFFFAOYSA-N
XLogP2.70
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.70
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-isocyanato-6-(6-isocyanatohexoxy)hexane
CID 139782672
1-isocyanatodotriacontane
CID 87857577
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
4-isocyanatobutan-1-one;nickel(2+);1-propoxybutane
CID 59426868
chloroethene;1-(2-isocyanatoethoxy)pentane
CID 174693218
5-isocyanatopentoxysilane
CID 123538947
5-(3-isocyanatopropoxymethyl)undecane
CID 88802607
1-isocyanato-8-prop-1-enoxyoctane
CID 151373241
1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane
CID 174832166
azane;1-propoxyoctane
CID 88631627

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-7-propoxyheptane?
The IUPAC name of 1-isocyanato-7-propoxyheptane (CID 155127883) is 1-isocyanato-7-propoxyheptane.
What is the SMILES notation for 1-isocyanato-7-propoxyheptane?
The canonical SMILES for 1-isocyanato-7-propoxyheptane is CCCOCCCCCCCN=C=O.
What is the InChIKey of 1-isocyanato-7-propoxyheptane?
The InChIKey is URTSHCRWYYYBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-2-9-14-10-7-5-3-4-6-8-12-11-13/h2-10H2,1H3.
What are the key properties of 1-isocyanato-7-propoxyheptane?
1-isocyanato-7-propoxyheptane has a molecular weight of 199.29 g/mol, XLogP of 2.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-7-propoxyheptane is sourced from PubChem (CID 155127883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).