1-isocyanatocyclohexa-1,3-diene

C7H7NO — CID 23173834

IUPAC1-isocyanatocyclohexa-1,3-diene
SMILESO=C=NC1=CC=CCC1
InChIInChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-2,4H,3,5H2
InChIKeyYRYKGXWNKYWBBK-UHFFFAOYSA-N
MW121.14 g/mol
LogP1.56
Rot. Bonds1

About 1-isocyanatocyclohexa-1,3-diene

1-isocyanatocyclohexa-1,3-diene (PubChem CID 23173834) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 1-isocyanatocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-isocyanatocyclohexa-1,3-diene
PubChem CID23173834
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name1-isocyanatocyclohexa-1,3-diene
SMILESO=C=NC1=CC=CCC1
InChIInChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-2,4H,3,5H2
InChIKeyYRYKGXWNKYWBBK-UHFFFAOYSA-N
XLogP1.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 51.56
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-isocyanatocyclohexa-1,3-diene?
The IUPAC name of 1-isocyanatocyclohexa-1,3-diene (CID 23173834) is 1-isocyanatocyclohexa-1,3-diene.
What is the SMILES notation for 1-isocyanatocyclohexa-1,3-diene?
The canonical SMILES for 1-isocyanatocyclohexa-1,3-diene is O=C=NC1=CC=CCC1.
What is the InChIKey of 1-isocyanatocyclohexa-1,3-diene?
The InChIKey is YRYKGXWNKYWBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-2,4H,3,5H2.
What are the key properties of 1-isocyanatocyclohexa-1,3-diene?
1-isocyanatocyclohexa-1,3-diene has a molecular weight of 121.14 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatocyclohexa-1,3-diene is sourced from PubChem (CID 23173834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).