8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane

C14H18N2O2 — CID 54529582

IUPAC8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane
SMILESO=C=NCC1C(CN=C=O)C2CC1C1CCCC12
InChIInChI=1S/C14H18N2O2/c17-7-15-5-13-11-4-12(14(13)6-16-8-18)10-3-1-2-9(10)11/h9-14H,1-6H2
InChIKeyYVOBVCXHPDFDJB-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.96
Rot. Bonds4

About 8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane

8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane (PubChem CID 54529582) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane
PubChem CID54529582
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane
SMILESO=C=NCC1C(CN=C=O)C2CC1C1CCCC12
InChIInChI=1S/C14H18N2O2/c17-7-15-5-13-11-4-12(14(13)6-16-8-18)10-3-1-2-9(10)11/h9-14H,1-6H2
InChIKeyYVOBVCXHPDFDJB-UHFFFAOYSA-N
XLogP1.96
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.96
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

(1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane
CID 10899769
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
2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 175344345
3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane
CID 45098650
1-(isocyanatomethyl)-3-(nitrosomethyl)cyclohexane
CID 134350414
1-(isocyanatomethyl)-3-methoxycyclohexane
CID 86105282
2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane
CID 150487523
7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane
CID 129294169
isocyanatomethylcyclohexane;isocyanic acid
CID 139385004
2-(isocyanatomethyl)-1-methylpiperidine
CID 21030173

Frequently Asked Questions

What is the IUPAC name of 8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane?
The IUPAC name of 8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane (CID 54529582) is 8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for 8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane?
The canonical SMILES for 8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane is O=C=NCC1C(CN=C=O)C2CC1C1CCCC12.
What is the InChIKey of 8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane?
The InChIKey is YVOBVCXHPDFDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-7-15-5-13-11-4-12(14(13)6-16-8-18)10-3-1-2-9(10)11/h9-14H,1-6H2.
What are the key properties of 8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane?
8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane has a molecular weight of 246.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 54529582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).