chloroethene;1-(2-isocyanatoethoxy)pentane

C10H18ClNO2 — CID 174693218

IUPACchloroethene;1-(2-isocyanatoethoxy)pentane
SMILESC=CCl.CCCCCOCCN=C=O
InChIInChI=1S/C8H15NO2.C2H3Cl/c1-2-3-4-6-11-7-5-9-8-10;1-2-3/h2-7H2,1H3;2H,1H2
InChIKeyXAEFMNCESNDNOU-UHFFFAOYSA-N
MW219.71 g/mol
LogP2.90
Rot. Bonds7

About chloroethene;1-(2-isocyanatoethoxy)pentane

chloroethene;1-(2-isocyanatoethoxy)pentane (PubChem CID 174693218) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is chloroethene;1-(2-isocyanatoethoxy)pentane.

Molecular Properties

Compound Namechloroethene;1-(2-isocyanatoethoxy)pentane
PubChem CID174693218
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Namechloroethene;1-(2-isocyanatoethoxy)pentane
SMILESC=CCl.CCCCCOCCN=C=O
InChIInChI=1S/C8H15NO2.C2H3Cl/c1-2-3-4-6-11-7-5-9-8-10;1-2-3/h2-7H2,1H3;2H,1H2
InChIKeyXAEFMNCESNDNOU-UHFFFAOYSA-N
XLogP2.90
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 52.90
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-7-propoxyheptane
CID 155127883
1-isocyanato-6-(6-isocyanatohexoxy)hexane
CID 139782672
buta-1,3-diene;1-pentoxypentane
CID 87924219
1-isocyanatodotriacontane
CID 87857577
4-(2-isocyanatoethoxymethyl)dodec-2-ene
CID 151505181
1-isocyanatohexane;methyl prop-2-enoate
CID 174510495
chlorophosphane;1-pentoxypentane
CID 175245109
3-iodoprop-1-ene;1-pentoxypentane
CID 87527581
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677

Frequently Asked Questions

What is the IUPAC name of chloroethene;1-(2-isocyanatoethoxy)pentane?
The IUPAC name of chloroethene;1-(2-isocyanatoethoxy)pentane (CID 174693218) is chloroethene;1-(2-isocyanatoethoxy)pentane.
What is the SMILES notation for chloroethene;1-(2-isocyanatoethoxy)pentane?
The canonical SMILES for chloroethene;1-(2-isocyanatoethoxy)pentane is C=CCl.CCCCCOCCN=C=O.
What is the InChIKey of chloroethene;1-(2-isocyanatoethoxy)pentane?
The InChIKey is XAEFMNCESNDNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C2H3Cl/c1-2-3-4-6-11-7-5-9-8-10;1-2-3/h2-7H2,1H3;2H,1H2.
What are the key properties of chloroethene;1-(2-isocyanatoethoxy)pentane?
chloroethene;1-(2-isocyanatoethoxy)pentane has a molecular weight of 219.71 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethene;1-(2-isocyanatoethoxy)pentane is sourced from PubChem (CID 174693218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).