2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane

C18H22N4O4 — CID 175344345

IUPAC2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
SMILESO=C=NCCCC1C(CN=C=O)C2CC1C(CCN=C=O)C2CN=C=O
InChIInChI=1S/C18H22N4O4/c23-9-19-4-1-2-13-15-6-16(17(13)7-21-11-25)18(8-22-12-26)14(15)3-5-20-10-24/h13-18H,1-8H2
InChIKeyYEZLCWYFRQTWGC-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.61
Rot. Bonds11

About 2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane

2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane (PubChem CID 175344345) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
PubChem CID175344345
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
SMILESO=C=NCCCC1C(CN=C=O)C2CC1C(CCN=C=O)C2CN=C=O
InChIInChI=1S/C18H22N4O4/c23-9-19-4-1-2-13-15-6-16(17(13)7-21-11-25)18(8-22-12-26)14(15)3-5-20-10-24/h13-18H,1-8H2
InChIKeyYEZLCWYFRQTWGC-UHFFFAOYSA-N
XLogP1.61
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane
CID 54529582
7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane
CID 129294169
2,7-bis(2-isocyanatoethyl)bicyclo[2.2.1]heptane
CID 146356453
(1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane
CID 10899769
3-(isocyanatomethyl)-5-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane
CID 150292524
2,5-bis(isocyanatomethyl)-3-(3-isocyanopropyl)bicyclo[2.2.1]heptane
CID 151111449
3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane
CID 45098650
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
CID 16665748
CID 16665748
1-(4-isocyanatobutyl)-3,5-dimethylcyclohexane
CID 91288935

Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane?
The IUPAC name of 2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane (CID 175344345) is 2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane is O=C=NCCCC1C(CN=C=O)C2CC1C(CCN=C=O)C2CN=C=O.
What is the InChIKey of 2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane?
The InChIKey is YEZLCWYFRQTWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c23-9-19-4-1-2-13-15-6-16(17(13)7-21-11-25)18(8-22-12-26)14(15)3-5-20-10-24/h13-18H,1-8H2.
What are the key properties of 2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane?
2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane has a molecular weight of 358.40 g/mol, XLogP of 1.61, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 175344345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).