3-(isocyanatomethyl)-5-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane

C14H20N2O2 — CID 150292524

IUPAC3-(isocyanatomethyl)-5-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane
SMILESCC12CC(CCCN=C=O)C(C1)C(CN=C=O)C2
InChIInChI=1S/C14H20N2O2/c1-14-5-11(3-2-4-15-9-17)13(7-14)12(6-14)8-16-10-18/h11-13H,2-8H2,1H3
InChIKeyGHWUOIUUTCJJHZ-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.49
Rot. Bonds6

About 3-(isocyanatomethyl)-5-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane

3-(isocyanatomethyl)-5-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane (PubChem CID 150292524) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-(isocyanatomethyl)-5-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name3-(isocyanatomethyl)-5-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane
PubChem CID150292524
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-(isocyanatomethyl)-5-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane
SMILESCC12CC(CCCN=C=O)C(C1)C(CN=C=O)C2
InChIInChI=1S/C14H20N2O2/c1-14-5-11(3-2-4-15-9-17)13(7-14)12(6-14)8-16-10-18/h11-13H,2-8H2,1H3
InChIKeyGHWUOIUUTCJJHZ-UHFFFAOYSA-N
XLogP2.49
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 175344345
5-(isocyanatomethyl)-1-(8-isocyanatooctyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 87217969
1,2-bis(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;isocyanic acid
CID 172773224
7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane
CID 129294169
4-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolane
CID 71331594
(1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane
CID 98048681
1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane
CID 18533272
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,15-diisocyanatopentadecane
CID 14454785
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
2-iodo-1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane
CID 146257716
3-(2-isocyanatoethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 143349923

Frequently Asked Questions

What is the IUPAC name of 3-(isocyanatomethyl)-5-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane?
The IUPAC name of 3-(isocyanatomethyl)-5-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane (CID 150292524) is 3-(isocyanatomethyl)-5-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane.
What is the SMILES notation for 3-(isocyanatomethyl)-5-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane?
The canonical SMILES for 3-(isocyanatomethyl)-5-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane is CC12CC(CCCN=C=O)C(C1)C(CN=C=O)C2.
What is the InChIKey of 3-(isocyanatomethyl)-5-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane?
The InChIKey is GHWUOIUUTCJJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14-5-11(3-2-4-15-9-17)13(7-14)12(6-14)8-16-10-18/h11-13H,2-8H2,1H3.
What are the key properties of 3-(isocyanatomethyl)-5-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane?
3-(isocyanatomethyl)-5-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane has a molecular weight of 248.33 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isocyanatomethyl)-5-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane is sourced from PubChem (CID 150292524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).