2,5-bis(isocyanatomethyl)-3-(3-isocyanopropyl)bicyclo[2.2.1]heptane

C15H19N3O2 — CID 151111449

IUPAC2,5-bis(isocyanatomethyl)-3-(3-isocyanopropyl)bicyclo[2.2.1]heptane
SMILES[C-]#[N+]CCCC1C(CN=C=O)C2CC(CN=C=O)C1C2
InChIInChI=1S/C15H19N3O2/c1-16-4-2-3-13-14-6-11(15(13)8-18-10-20)5-12(14)7-17-9-19/h11-15H,2-8H2
InChIKeyMQFKZHFVFMHEJE-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.25
Rot. Bonds7

About 2,5-bis(isocyanatomethyl)-3-(3-isocyanopropyl)bicyclo[2.2.1]heptane

2,5-bis(isocyanatomethyl)-3-(3-isocyanopropyl)bicyclo[2.2.1]heptane (PubChem CID 151111449) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2,5-bis(isocyanatomethyl)-3-(3-isocyanopropyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,5-bis(isocyanatomethyl)-3-(3-isocyanopropyl)bicyclo[2.2.1]heptane
PubChem CID151111449
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2,5-bis(isocyanatomethyl)-3-(3-isocyanopropyl)bicyclo[2.2.1]heptane
SMILES[C-]#[N+]CCCC1C(CN=C=O)C2CC(CN=C=O)C1C2
InChIInChI=1S/C15H19N3O2/c1-16-4-2-3-13-14-6-11(15(13)8-18-10-20)5-12(14)7-17-9-19/h11-15H,2-8H2
InChIKeyMQFKZHFVFMHEJE-UHFFFAOYSA-N
XLogP2.25
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane
CID 129294169
(1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane
CID 10899769
2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 175344345
1-isocyanato-5-isocyanopentane
CID 22924697
2-isocyanato-5-(isocyanatomethyl)bicyclo[2.2.1]heptane
CID 154977534
8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane
CID 54529582
2,7-bis(2-isocyanatoethyl)bicyclo[2.2.1]heptane
CID 146356453
3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane
CID 45098650
2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane
CID 150487523
5-(isocyanatomethyl)-1-(8-isocyanatooctyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 87217969
trans-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane
CID 86638774
cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane
CID 86638773

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(isocyanatomethyl)-3-(3-isocyanopropyl)bicyclo[2.2.1]heptane?
The IUPAC name of 2,5-bis(isocyanatomethyl)-3-(3-isocyanopropyl)bicyclo[2.2.1]heptane (CID 151111449) is 2,5-bis(isocyanatomethyl)-3-(3-isocyanopropyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2,5-bis(isocyanatomethyl)-3-(3-isocyanopropyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 2,5-bis(isocyanatomethyl)-3-(3-isocyanopropyl)bicyclo[2.2.1]heptane is [C-]#[N+]CCCC1C(CN=C=O)C2CC(CN=C=O)C1C2.
What is the InChIKey of 2,5-bis(isocyanatomethyl)-3-(3-isocyanopropyl)bicyclo[2.2.1]heptane?
The InChIKey is MQFKZHFVFMHEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-16-4-2-3-13-14-6-11(15(13)8-18-10-20)5-12(14)7-17-9-19/h11-15H,2-8H2.
What are the key properties of 2,5-bis(isocyanatomethyl)-3-(3-isocyanopropyl)bicyclo[2.2.1]heptane?
2,5-bis(isocyanatomethyl)-3-(3-isocyanopropyl)bicyclo[2.2.1]heptane has a molecular weight of 273.34 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(isocyanatomethyl)-3-(3-isocyanopropyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 151111449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).