1-isocyanato-5-methylidenecyclopenta-1,3-diene

C7H5NO — CID 87204318

IUPAC1-isocyanato-5-methylidenecyclopenta-1,3-diene
SMILESC=C1C=CC=C1N=C=O
InChIInChI=1S/C7H5NO/c1-6-3-2-4-7(6)8-5-9/h2-4H,1H2
InChIKeyMBPXLFFHRTXYQN-UHFFFAOYSA-N
MW119.12 g/mol
LogP1.33
Rot. Bonds1

About 1-isocyanato-5-methylidenecyclopenta-1,3-diene

1-isocyanato-5-methylidenecyclopenta-1,3-diene (PubChem CID 87204318) has the molecular formula C7H5NO and a molecular weight of 119.12 g/mol. Its IUPAC name is 1-isocyanato-5-methylidenecyclopenta-1,3-diene.

Molecular Properties

Compound Name1-isocyanato-5-methylidenecyclopenta-1,3-diene
PubChem CID87204318
Molecular FormulaC7H5NO
Molecular Weight119.12 g/mol
Exact Mass119.04
IUPAC Name1-isocyanato-5-methylidenecyclopenta-1,3-diene
SMILESC=C1C=CC=C1N=C=O
InChIInChI=1S/C7H5NO/c1-6-3-2-4-7(6)8-5-9/h2-4H,1H2
InChIKeyMBPXLFFHRTXYQN-UHFFFAOYSA-N
XLogP1.33
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 51.33
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-isocyanato-5-methylidenecyclopenta-1,3-diene?
The IUPAC name of 1-isocyanato-5-methylidenecyclopenta-1,3-diene (CID 87204318) is 1-isocyanato-5-methylidenecyclopenta-1,3-diene.
What is the SMILES notation for 1-isocyanato-5-methylidenecyclopenta-1,3-diene?
The canonical SMILES for 1-isocyanato-5-methylidenecyclopenta-1,3-diene is C=C1C=CC=C1N=C=O.
What is the InChIKey of 1-isocyanato-5-methylidenecyclopenta-1,3-diene?
The InChIKey is MBPXLFFHRTXYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO/c1-6-3-2-4-7(6)8-5-9/h2-4H,1H2.
What are the key properties of 1-isocyanato-5-methylidenecyclopenta-1,3-diene?
1-isocyanato-5-methylidenecyclopenta-1,3-diene has a molecular weight of 119.12 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-5-methylidenecyclopenta-1,3-diene is sourced from PubChem (CID 87204318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).