1-isocyanato-3,5-dimethylcyclohexa-1,3-diene

C9H11NO — CID 89305185

IUPAC1-isocyanato-3,5-dimethylcyclohexa-1,3-diene
SMILESCC1=CC(C)CC(N=C=O)=C1
InChIInChI=1S/C9H11NO/c1-7-3-8(2)5-9(4-7)10-6-11/h3-4,8H,5H2,1-2H3
InChIKeyLHKIIMISDYBILI-UHFFFAOYSA-N
MW149.19 g/mol
LogP2.19
Rot. Bonds1

About 1-isocyanato-3,5-dimethylcyclohexa-1,3-diene

1-isocyanato-3,5-dimethylcyclohexa-1,3-diene (PubChem CID 89305185) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 1-isocyanato-3,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-isocyanato-3,5-dimethylcyclohexa-1,3-diene
PubChem CID89305185
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name1-isocyanato-3,5-dimethylcyclohexa-1,3-diene
SMILESCC1=CC(C)CC(N=C=O)=C1
InChIInChI=1S/C9H11NO/c1-7-3-8(2)5-9(4-7)10-6-11/h3-4,8H,5H2,1-2H3
InChIKeyLHKIIMISDYBILI-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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 1-isocyanato-3,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of 1-isocyanato-3,5-dimethylcyclohexa-1,3-diene (CID 89305185) is 1-isocyanato-3,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 1-isocyanato-3,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 1-isocyanato-3,5-dimethylcyclohexa-1,3-diene is CC1=CC(C)CC(N=C=O)=C1.
What is the InChIKey of 1-isocyanato-3,5-dimethylcyclohexa-1,3-diene?
The InChIKey is LHKIIMISDYBILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-7-3-8(2)5-9(4-7)10-6-11/h3-4,8H,5H2,1-2H3.
What are the key properties of 1-isocyanato-3,5-dimethylcyclohexa-1,3-diene?
1-isocyanato-3,5-dimethylcyclohexa-1,3-diene has a molecular weight of 149.19 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 89305185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).