5-isocyanato-6-methylidenecyclohexa-1,3-diene

C8H7NO — CID 87578764

IUPAC5-isocyanato-6-methylidenecyclohexa-1,3-diene
SMILESC=C1C=CC=CC1N=C=O
InChIInChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5,8H,1H2
InChIKeyMEALYKUPKPCGDF-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.37
Rot. Bonds1

About 5-isocyanato-6-methylidenecyclohexa-1,3-diene

5-isocyanato-6-methylidenecyclohexa-1,3-diene (PubChem CID 87578764) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is 5-isocyanato-6-methylidenecyclohexa-1,3-diene.

Molecular Properties

Compound Name5-isocyanato-6-methylidenecyclohexa-1,3-diene
PubChem CID87578764
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name5-isocyanato-6-methylidenecyclohexa-1,3-diene
SMILESC=C1C=CC=CC1N=C=O
InChIInChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5,8H,1H2
InChIKeyMEALYKUPKPCGDF-UHFFFAOYSA-N
XLogP1.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.37
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 5-isocyanato-6-methylidenecyclohexa-1,3-diene?
The IUPAC name of 5-isocyanato-6-methylidenecyclohexa-1,3-diene (CID 87578764) is 5-isocyanato-6-methylidenecyclohexa-1,3-diene.
What is the SMILES notation for 5-isocyanato-6-methylidenecyclohexa-1,3-diene?
The canonical SMILES for 5-isocyanato-6-methylidenecyclohexa-1,3-diene is C=C1C=CC=CC1N=C=O.
What is the InChIKey of 5-isocyanato-6-methylidenecyclohexa-1,3-diene?
The InChIKey is MEALYKUPKPCGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5,8H,1H2.
What are the key properties of 5-isocyanato-6-methylidenecyclohexa-1,3-diene?
5-isocyanato-6-methylidenecyclohexa-1,3-diene has a molecular weight of 133.15 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-6-methylidenecyclohexa-1,3-diene is sourced from PubChem (CID 87578764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).