2,5-bis(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;1-(isocyanatomethyl)bicyclo[2.2.1]heptane

C24H32N4O4 — CID 175187607

IUPAC2,5-bis(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;1-(isocyanatomethyl)bicyclo[2.2.1]heptane
SMILESO=C=NCC12CCC(CC1)C2.O=C=NCCCC1(CN=C=O)CC2CC1CC2CN=C=O
InChIInChI=1S/C15H19N3O3.C9H13NO/c19-9-16-3-1-2-15(8-18-11-21)6-12-4-14(15)5-13(12)7-17-10-20;11-7-10-6-9-3-1-8(5-9)2-4-9/h12-14H,1-8H2;8H,1-6H2
InChIKeyWUCDNVKIWKZNNB-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.71
Rot. Bonds10

About 2,5-bis(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;1-(isocyanatomethyl)bicyclo[2.2.1]heptane

2,5-bis(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;1-(isocyanatomethyl)bicyclo[2.2.1]heptane (PubChem CID 175187607) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 2,5-bis(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;1-(isocyanatomethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,5-bis(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;1-(isocyanatomethyl)bicyclo[2.2.1]heptane
PubChem CID175187607
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name2,5-bis(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;1-(isocyanatomethyl)bicyclo[2.2.1]heptane
SMILESO=C=NCC12CCC(CC1)C2.O=C=NCCCC1(CN=C=O)CC2CC1CC2CN=C=O
InChIInChI=1S/C15H19N3O3.C9H13NO/c19-9-16-3-1-2-15(8-18-11-21)6-12-4-14(15)5-13(12)7-17-10-20;11-7-10-6-9-3-1-8(5-9)2-4-9/h12-14H,1-8H2;8H,1-6H2
InChIKeyWUCDNVKIWKZNNB-UHFFFAOYSA-N
XLogP3.71
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.71
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

1-(2-Isocyanatoethyl)-2-(isocyanatomethyl)-3-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 17896959
2-(2-Isocyanatoethyl)-1-(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 21642145
3-(2-Isocyanatoethyl)-1-(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 21642146
5-(2-Isocyanatoethyl)-2-(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 21966244
5-(Isocyanatomethyl)-1-(8-isocyanatooctyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 87217969
1-(10-Isocyanatodecyl)-2-(2-isocyanatoethyl)bicyclo[2.2.1]heptane
CID 87672812
1-Heptyl-3-(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 87689931
(2S)-1-(2-isocyanatoethyl)-2-(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 87899390
1,2-Bis(2-isocyanatoethyl)tricyclo[5.2.1.02,6]decane
CID 87929357
5-(2-Isocyanatoethyl)-2-(isocyanatomethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 88108245
2-(2-Isocyanatoethyl)-6-(isocyanatomethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 88108944
1-(2-Isocyanatoethyl)-2-(5-isocyanatopentyl)bicyclo[2.2.1]heptane
CID 88110351

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;1-(isocyanatomethyl)bicyclo[2.2.1]heptane?
The IUPAC name of 2,5-bis(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;1-(isocyanatomethyl)bicyclo[2.2.1]heptane (CID 175187607) is 2,5-bis(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;1-(isocyanatomethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2,5-bis(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;1-(isocyanatomethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 2,5-bis(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;1-(isocyanatomethyl)bicyclo[2.2.1]heptane is O=C=NCC12CCC(CC1)C2.O=C=NCCCC1(CN=C=O)CC2CC1CC2CN=C=O.
What is the InChIKey of 2,5-bis(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;1-(isocyanatomethyl)bicyclo[2.2.1]heptane?
The InChIKey is WUCDNVKIWKZNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3.C9H13NO/c19-9-16-3-1-2-15(8-18-11-21)6-12-4-14(15)5-13(12)7-17-10-20;11-7-10-6-9-3-1-8(5-9)2-4-9/h12-14H,1-8H2;8H,1-6H2.
What are the key properties of 2,5-bis(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;1-(isocyanatomethyl)bicyclo[2.2.1]heptane?
2,5-bis(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;1-(isocyanatomethyl)bicyclo[2.2.1]heptane has a molecular weight of 440.54 g/mol, XLogP of 3.71, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;1-(isocyanatomethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 175187607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).