2,6-bis(isocyanatomethyl)-1,5,6-trimethylcyclohexa-1,3-diene

C13H16N2O2 — CID 87704375

IUPAC2,6-bis(isocyanatomethyl)-1,5,6-trimethylcyclohexa-1,3-diene
SMILESCC1=C(CN=C=O)C=CC(C)C1(C)CN=C=O
InChIInChI=1S/C13H16N2O2/c1-10-4-5-12(6-14-8-16)11(2)13(10,3)7-15-9-17/h4-5,10H,6-7H2,1-3H3
InChIKeyGIUAWXFZXKGTMR-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.19
Rot. Bonds4

About 2,6-bis(isocyanatomethyl)-1,5,6-trimethylcyclohexa-1,3-diene

2,6-bis(isocyanatomethyl)-1,5,6-trimethylcyclohexa-1,3-diene (PubChem CID 87704375) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2,6-bis(isocyanatomethyl)-1,5,6-trimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2,6-bis(isocyanatomethyl)-1,5,6-trimethylcyclohexa-1,3-diene
PubChem CID87704375
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2,6-bis(isocyanatomethyl)-1,5,6-trimethylcyclohexa-1,3-diene
SMILESCC1=C(CN=C=O)C=CC(C)C1(C)CN=C=O
InChIInChI=1S/C13H16N2O2/c1-10-4-5-12(6-14-8-16)11(2)13(10,3)7-15-9-17/h4-5,10H,6-7H2,1-3H3
InChIKeyGIUAWXFZXKGTMR-UHFFFAOYSA-N
XLogP2.19
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(isocyanatomethyl)-1,5,6-trimethylcyclohexa-1,3-diene?
The IUPAC name of 2,6-bis(isocyanatomethyl)-1,5,6-trimethylcyclohexa-1,3-diene (CID 87704375) is 2,6-bis(isocyanatomethyl)-1,5,6-trimethylcyclohexa-1,3-diene.
What is the SMILES notation for 2,6-bis(isocyanatomethyl)-1,5,6-trimethylcyclohexa-1,3-diene?
The canonical SMILES for 2,6-bis(isocyanatomethyl)-1,5,6-trimethylcyclohexa-1,3-diene is CC1=C(CN=C=O)C=CC(C)C1(C)CN=C=O.
What is the InChIKey of 2,6-bis(isocyanatomethyl)-1,5,6-trimethylcyclohexa-1,3-diene?
The InChIKey is GIUAWXFZXKGTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10-4-5-12(6-14-8-16)11(2)13(10,3)7-15-9-17/h4-5,10H,6-7H2,1-3H3.
What are the key properties of 2,6-bis(isocyanatomethyl)-1,5,6-trimethylcyclohexa-1,3-diene?
2,6-bis(isocyanatomethyl)-1,5,6-trimethylcyclohexa-1,3-diene has a molecular weight of 232.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(isocyanatomethyl)-1,5,6-trimethylcyclohexa-1,3-diene is sourced from PubChem (CID 87704375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).