3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane

C10H10N2O2 — CID 45098650

IUPAC3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane
SMILESO=C=NCC1C2CC3C1C3C2N=C=O
InChIInChI=1S/C10H10N2O2/c13-3-11-2-7-5-1-6-8(7)9(6)10(5)12-4-14/h5-10H,1-2H2
InChIKeyXEDVXPPPAKXORP-UHFFFAOYSA-N
MW190.20 g/mol
LogP0.54
Rot. Bonds3

About 3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane

3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane (PubChem CID 45098650) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane.

Molecular Properties

Compound Name3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane
PubChem CID45098650
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane
SMILESO=C=NCC1C2CC3C1C3C2N=C=O
InChIInChI=1S/C10H10N2O2/c13-3-11-2-7-5-1-6-8(7)9(6)10(5)12-4-14/h5-10H,1-2H2
InChIKeyXEDVXPPPAKXORP-UHFFFAOYSA-N
XLogP0.54
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
(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
2-isocyanato-4-(isocyanatomethyl)-1,1-dimethylcyclobutane
CID 12670803
2-isocyanato-5-(isocyanatomethyl)bicyclo[2.2.1]heptane
CID 154977534
trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane
CID 87195035
cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane
CID 86638773
trans-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane
CID 86638774
1-isocyanato-4-[(4-isocyanato-2,3,5,6-tetramethylcyclohexyl)methyl]-2,3,5,6-tetramethylcyclohexane
CID 18551870
7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane
CID 129294169
1,5-diisocyanato-2-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 175869934
2,5-bis(isocyanatomethyl)-3-(3-isocyanopropyl)bicyclo[2.2.1]heptane
CID 151111449

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane?
The IUPAC name of 3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane (CID 45098650) is 3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane.
What is the SMILES notation for 3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane?
The canonical SMILES for 3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane is O=C=NCC1C2CC3C1C3C2N=C=O.
What is the InChIKey of 3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane?
The InChIKey is XEDVXPPPAKXORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c13-3-11-2-7-5-1-6-8(7)9(6)10(5)12-4-14/h5-10H,1-2H2.
What are the key properties of 3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane?
3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane has a molecular weight of 190.20 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane is sourced from PubChem (CID 45098650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).