1-isocyanocyclopenta-1,3-diene

C6H5N — CID 58746427

IUPAC1-isocyanocyclopenta-1,3-diene
SMILES[C-]#[N+]C1=CC=CC1
InChIInChI=1S/C6H5N/c1-7-6-4-2-3-5-6/h2-4H,5H2
InChIKeyQYAAFBBJNWHGMW-UHFFFAOYSA-N
MW91.11 g/mol
LogP1.75
Rot. Bonds

About 1-isocyanocyclopenta-1,3-diene

1-isocyanocyclopenta-1,3-diene (PubChem CID 58746427) has the molecular formula C6H5N and a molecular weight of 91.11 g/mol. Its IUPAC name is 1-isocyanocyclopenta-1,3-diene.

Molecular Properties

Compound Name1-isocyanocyclopenta-1,3-diene
PubChem CID58746427
Molecular FormulaC6H5N
Molecular Weight91.11 g/mol
Exact Mass91.04
IUPAC Name1-isocyanocyclopenta-1,3-diene
SMILES[C-]#[N+]C1=CC=CC1
InChIInChI=1S/C6H5N/c1-7-6-4-2-3-5-6/h2-4H,5H2
InChIKeyQYAAFBBJNWHGMW-UHFFFAOYSA-N
XLogP1.75
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.11
LogP ≤ 51.75
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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Related Compounds

Cyclopenta-1,3-diene-1-diazonium
CID 20700900
Cycloheptatrienyl isocyanide
CID 129742491
2-Isocyanocyclopenta-1,3-diene
CID 85857017
5-(1-Isocyanoethylidene)cyclopenta-1,3-diene
CID 159449692
N-cyclopenta-1,3-dien-1-ylmethanimine
CID 163574247
Cyclopenta-1,3-dien-1-yl(methylidyne)azanium
CID 164161308
Cyclopenta-1,3-diene-1-diazonium
CID 136729076
1-Isocyano-2-methylcyclopenta-1,3-diene
CID 159037129
Pent-2-en-2-yliminotungsten
CID 162283478

Frequently Asked Questions

What is the IUPAC name of 1-isocyanocyclopenta-1,3-diene?
The IUPAC name of 1-isocyanocyclopenta-1,3-diene (CID 58746427) is 1-isocyanocyclopenta-1,3-diene.
What is the SMILES notation for 1-isocyanocyclopenta-1,3-diene?
The canonical SMILES for 1-isocyanocyclopenta-1,3-diene is [C-]#[N+]C1=CC=CC1.
What is the InChIKey of 1-isocyanocyclopenta-1,3-diene?
The InChIKey is QYAAFBBJNWHGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N/c1-7-6-4-2-3-5-6/h2-4H,5H2.
What are the key properties of 1-isocyanocyclopenta-1,3-diene?
1-isocyanocyclopenta-1,3-diene has a molecular weight of 91.11 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanocyclopenta-1,3-diene is sourced from PubChem (CID 58746427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).