8-ethyl-2-isocyanato-7-methylidenecycloocta-1,3,5-triene

C12H13NO — CID 163560732

IUPAC8-ethyl-2-isocyanato-7-methylidenecycloocta-1,3,5-triene
SMILESC=C1C=CC=CC(N=C=O)=CC1CC
InChIInChI=1S/C12H13NO/c1-3-11-8-12(13-9-14)7-5-4-6-10(11)2/h4-8,11H,2-3H2,1H3
InChIKeyFQZQPZNVZLTNSP-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.91
Rot. Bonds2

About 8-ethyl-2-isocyanato-7-methylidenecycloocta-1,3,5-triene

8-ethyl-2-isocyanato-7-methylidenecycloocta-1,3,5-triene (PubChem CID 163560732) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 8-ethyl-2-isocyanato-7-methylidenecycloocta-1,3,5-triene.

Molecular Properties

Compound Name8-ethyl-2-isocyanato-7-methylidenecycloocta-1,3,5-triene
PubChem CID163560732
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name8-ethyl-2-isocyanato-7-methylidenecycloocta-1,3,5-triene
SMILESC=C1C=CC=CC(N=C=O)=CC1CC
InChIInChI=1S/C12H13NO/c1-3-11-8-12(13-9-14)7-5-4-6-10(11)2/h4-8,11H,2-3H2,1H3
InChIKeyFQZQPZNVZLTNSP-UHFFFAOYSA-N
XLogP2.91
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.91
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 8-ethyl-2-isocyanato-7-methylidenecycloocta-1,3,5-triene?
The IUPAC name of 8-ethyl-2-isocyanato-7-methylidenecycloocta-1,3,5-triene (CID 163560732) is 8-ethyl-2-isocyanato-7-methylidenecycloocta-1,3,5-triene.
What is the SMILES notation for 8-ethyl-2-isocyanato-7-methylidenecycloocta-1,3,5-triene?
The canonical SMILES for 8-ethyl-2-isocyanato-7-methylidenecycloocta-1,3,5-triene is C=C1C=CC=CC(N=C=O)=CC1CC.
What is the InChIKey of 8-ethyl-2-isocyanato-7-methylidenecycloocta-1,3,5-triene?
The InChIKey is FQZQPZNVZLTNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-3-11-8-12(13-9-14)7-5-4-6-10(11)2/h4-8,11H,2-3H2,1H3.
What are the key properties of 8-ethyl-2-isocyanato-7-methylidenecycloocta-1,3,5-triene?
8-ethyl-2-isocyanato-7-methylidenecycloocta-1,3,5-triene has a molecular weight of 187.24 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-isocyanato-7-methylidenecycloocta-1,3,5-triene is sourced from PubChem (CID 163560732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).