6-ethyl-2-isocyanatocyclohexa-1,3-diene

C9H11NO — CID 88898750

IUPAC6-ethyl-2-isocyanatocyclohexa-1,3-diene
SMILESCCC1C=C(N=C=O)C=CC1
InChIInChI=1S/C9H11NO/c1-2-8-4-3-5-9(6-8)10-7-11/h3,5-6,8H,2,4H2,1H3
InChIKeyKOPJPIPSSJFAFB-UHFFFAOYSA-N
MW149.19 g/mol
LogP2.19
Rot. Bonds2

About 6-ethyl-2-isocyanatocyclohexa-1,3-diene

6-ethyl-2-isocyanatocyclohexa-1,3-diene (PubChem CID 88898750) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 6-ethyl-2-isocyanatocyclohexa-1,3-diene.

Molecular Properties

Compound Name6-ethyl-2-isocyanatocyclohexa-1,3-diene
PubChem CID88898750
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name6-ethyl-2-isocyanatocyclohexa-1,3-diene
SMILESCCC1C=C(N=C=O)C=CC1
InChIInChI=1S/C9H11NO/c1-2-8-4-3-5-9(6-8)10-7-11/h3,5-6,8H,2,4H2,1H3
InChIKeyKOPJPIPSSJFAFB-UHFFFAOYSA-N
XLogP2.19
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 6-ethyl-2-isocyanatocyclohexa-1,3-diene?
The IUPAC name of 6-ethyl-2-isocyanatocyclohexa-1,3-diene (CID 88898750) is 6-ethyl-2-isocyanatocyclohexa-1,3-diene.
What is the SMILES notation for 6-ethyl-2-isocyanatocyclohexa-1,3-diene?
The canonical SMILES for 6-ethyl-2-isocyanatocyclohexa-1,3-diene is CCC1C=C(N=C=O)C=CC1.
What is the InChIKey of 6-ethyl-2-isocyanatocyclohexa-1,3-diene?
The InChIKey is KOPJPIPSSJFAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-2-8-4-3-5-9(6-8)10-7-11/h3,5-6,8H,2,4H2,1H3.
What are the key properties of 6-ethyl-2-isocyanatocyclohexa-1,3-diene?
6-ethyl-2-isocyanatocyclohexa-1,3-diene has a molecular weight of 149.19 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-isocyanatocyclohexa-1,3-diene is sourced from PubChem (CID 88898750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).