5,6-bis(isocyanatomethyl)-5-methylcyclohexa-1,3-diene

C11H12N2O2 — CID 87452844

IUPAC5,6-bis(isocyanatomethyl)-5-methylcyclohexa-1,3-diene
SMILESCC1(CN=C=O)C=CC=CC1CN=C=O
InChIInChI=1S/C11H12N2O2/c1-11(7-13-9-15)5-3-2-4-10(11)6-12-8-14/h2-5,10H,6-7H2,1H3
InChIKeyXRODXAXZBRXYSC-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.41
Rot. Bonds4

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

5,6-bis(isocyanatomethyl)-5-methylcyclohexa-1,3-diene (PubChem CID 87452844) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 5,6-bis(isocyanatomethyl)-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6-bis(isocyanatomethyl)-5-methylcyclohexa-1,3-diene
PubChem CID87452844
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name5,6-bis(isocyanatomethyl)-5-methylcyclohexa-1,3-diene
SMILESCC1(CN=C=O)C=CC=CC1CN=C=O
InChIInChI=1S/C11H12N2O2/c1-11(7-13-9-15)5-3-2-4-10(11)6-12-8-14/h2-5,10H,6-7H2,1H3
InChIKeyXRODXAXZBRXYSC-UHFFFAOYSA-N
XLogP1.41
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.41
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 5,6-bis(isocyanatomethyl)-5-methylcyclohexa-1,3-diene?
The IUPAC name of 5,6-bis(isocyanatomethyl)-5-methylcyclohexa-1,3-diene (CID 87452844) is 5,6-bis(isocyanatomethyl)-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5,6-bis(isocyanatomethyl)-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 5,6-bis(isocyanatomethyl)-5-methylcyclohexa-1,3-diene is CC1(CN=C=O)C=CC=CC1CN=C=O.
What is the InChIKey of 5,6-bis(isocyanatomethyl)-5-methylcyclohexa-1,3-diene?
The InChIKey is XRODXAXZBRXYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-11(7-13-9-15)5-3-2-4-10(11)6-12-8-14/h2-5,10H,6-7H2,1H3.
What are the key properties of 5,6-bis(isocyanatomethyl)-5-methylcyclohexa-1,3-diene?
5,6-bis(isocyanatomethyl)-5-methylcyclohexa-1,3-diene has a molecular weight of 204.23 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(isocyanatomethyl)-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 87452844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).