5-(1-isocyanoethylidene)cyclopenta-1,3-diene

C8H7N — CID 159449692

IUPAC5-(1-isocyanoethylidene)cyclopenta-1,3-diene
SMILES[C-]#[N+]C(C)=C1C=CC=C1
InChIInChI=1S/C8H7N/c1-7(9-2)8-5-3-4-6-8/h3-6H,1H3
InChIKeyLTFDDMAOAFDQSJ-UHFFFAOYSA-N
MW117.15 g/mol
LogP2.31
Rot. Bonds

About 5-(1-isocyanoethylidene)cyclopenta-1,3-diene

5-(1-isocyanoethylidene)cyclopenta-1,3-diene (PubChem CID 159449692) has the molecular formula C8H7N and a molecular weight of 117.15 g/mol. Its IUPAC name is 5-(1-isocyanoethylidene)cyclopenta-1,3-diene.

Molecular Properties

Compound Name5-(1-isocyanoethylidene)cyclopenta-1,3-diene
PubChem CID159449692
Molecular FormulaC8H7N
Molecular Weight117.15 g/mol
Exact Mass117.06
IUPAC Name5-(1-isocyanoethylidene)cyclopenta-1,3-diene
SMILES[C-]#[N+]C(C)=C1C=CC=C1
InChIInChI=1S/C8H7N/c1-7(9-2)8-5-3-4-6-8/h3-6H,1H3
InChIKeyLTFDDMAOAFDQSJ-UHFFFAOYSA-N
XLogP2.31
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-isocyanoethylidene)cyclopenta-1,3-diene?
The IUPAC name of 5-(1-isocyanoethylidene)cyclopenta-1,3-diene (CID 159449692) is 5-(1-isocyanoethylidene)cyclopenta-1,3-diene.
What is the SMILES notation for 5-(1-isocyanoethylidene)cyclopenta-1,3-diene?
The canonical SMILES for 5-(1-isocyanoethylidene)cyclopenta-1,3-diene is [C-]#[N+]C(C)=C1C=CC=C1.
What is the InChIKey of 5-(1-isocyanoethylidene)cyclopenta-1,3-diene?
The InChIKey is LTFDDMAOAFDQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N/c1-7(9-2)8-5-3-4-6-8/h3-6H,1H3.
What are the key properties of 5-(1-isocyanoethylidene)cyclopenta-1,3-diene?
5-(1-isocyanoethylidene)cyclopenta-1,3-diene has a molecular weight of 117.15 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanoethylidene)cyclopenta-1,3-diene is sourced from PubChem (CID 159449692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).