3-isocyanato-1-methylcyclopenta-1,3-diene

C7H7NO — CID 90364572

IUPAC3-isocyanato-1-methylcyclopenta-1,3-diene
SMILESCC1=CC(N=C=O)=CC1
InChIInChI=1S/C7H7NO/c1-6-2-3-7(4-6)8-5-9/h3-4H,2H2,1H3
InChIKeyFAPPZIXFVBDGGD-UHFFFAOYSA-N
MW121.14 g/mol
LogP1.56
Rot. Bonds1

About 3-isocyanato-1-methylcyclopenta-1,3-diene

3-isocyanato-1-methylcyclopenta-1,3-diene (PubChem CID 90364572) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 3-isocyanato-1-methylcyclopenta-1,3-diene.

Molecular Properties

Compound Name3-isocyanato-1-methylcyclopenta-1,3-diene
PubChem CID90364572
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name3-isocyanato-1-methylcyclopenta-1,3-diene
SMILESCC1=CC(N=C=O)=CC1
InChIInChI=1S/C7H7NO/c1-6-2-3-7(4-6)8-5-9/h3-4H,2H2,1H3
InChIKeyFAPPZIXFVBDGGD-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 3-isocyanato-1-methylcyclopenta-1,3-diene?
The IUPAC name of 3-isocyanato-1-methylcyclopenta-1,3-diene (CID 90364572) is 3-isocyanato-1-methylcyclopenta-1,3-diene.
What is the SMILES notation for 3-isocyanato-1-methylcyclopenta-1,3-diene?
The canonical SMILES for 3-isocyanato-1-methylcyclopenta-1,3-diene is CC1=CC(N=C=O)=CC1.
What is the InChIKey of 3-isocyanato-1-methylcyclopenta-1,3-diene?
The InChIKey is FAPPZIXFVBDGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c1-6-2-3-7(4-6)8-5-9/h3-4H,2H2,1H3.
What are the key properties of 3-isocyanato-1-methylcyclopenta-1,3-diene?
3-isocyanato-1-methylcyclopenta-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 3-isocyanato-1-methylcyclopenta-1,3-diene is sourced from PubChem (CID 90364572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).