6-isocyanato-2,6-dimethylcyclohexa-1,3-diene

C9H11NO — CID 140970563

IUPAC6-isocyanato-2,6-dimethylcyclohexa-1,3-diene
SMILESCC1=CC(C)(N=C=O)CC=C1
InChIInChI=1S/C9H11NO/c1-8-4-3-5-9(2,6-8)10-7-11/h3-4,6H,5H2,1-2H3
InChIKeyQWLQWIITDHDDSJ-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.99
Rot. Bonds1

About 6-isocyanato-2,6-dimethylcyclohexa-1,3-diene

6-isocyanato-2,6-dimethylcyclohexa-1,3-diene (PubChem CID 140970563) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 6-isocyanato-2,6-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-isocyanato-2,6-dimethylcyclohexa-1,3-diene
PubChem CID140970563
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name6-isocyanato-2,6-dimethylcyclohexa-1,3-diene
SMILESCC1=CC(C)(N=C=O)CC=C1
InChIInChI=1S/C9H11NO/c1-8-4-3-5-9(2,6-8)10-7-11/h3-4,6H,5H2,1-2H3
InChIKeyQWLQWIITDHDDSJ-UHFFFAOYSA-N
XLogP1.99
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-isocyanato-2,6-dimethylcyclohexa-1,3-diene?
The IUPAC name of 6-isocyanato-2,6-dimethylcyclohexa-1,3-diene (CID 140970563) is 6-isocyanato-2,6-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 6-isocyanato-2,6-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 6-isocyanato-2,6-dimethylcyclohexa-1,3-diene is CC1=CC(C)(N=C=O)CC=C1.
What is the InChIKey of 6-isocyanato-2,6-dimethylcyclohexa-1,3-diene?
The InChIKey is QWLQWIITDHDDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-8-4-3-5-9(2,6-8)10-7-11/h3-4,6H,5H2,1-2H3.
What are the key properties of 6-isocyanato-2,6-dimethylcyclohexa-1,3-diene?
6-isocyanato-2,6-dimethylcyclohexa-1,3-diene has a molecular weight of 149.19 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanato-2,6-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 140970563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).