1-isocyano-2-methylcyclopenta-1,3-diene

C7H7N — CID 159037129

IUPAC1-isocyano-2-methylcyclopenta-1,3-diene
SMILES[C-]#[N+]C1=C(C)C=CC1
InChIInChI=1S/C7H7N/c1-6-4-3-5-7(6)8-2/h3-4H,5H2,1H3
InChIKeyHHROACFQOLZEHU-UHFFFAOYSA-N
MW105.14 g/mol
LogP2.14
Rot. Bonds

About 1-isocyano-2-methylcyclopenta-1,3-diene

1-isocyano-2-methylcyclopenta-1,3-diene (PubChem CID 159037129) has the molecular formula C7H7N and a molecular weight of 105.14 g/mol. Its IUPAC name is 1-isocyano-2-methylcyclopenta-1,3-diene.

Molecular Properties

Compound Name1-isocyano-2-methylcyclopenta-1,3-diene
PubChem CID159037129
Molecular FormulaC7H7N
Molecular Weight105.14 g/mol
Exact Mass105.06
IUPAC Name1-isocyano-2-methylcyclopenta-1,3-diene
SMILES[C-]#[N+]C1=C(C)C=CC1
InChIInChI=1S/C7H7N/c1-6-4-3-5-7(6)8-2/h3-4H,5H2,1H3
InChIKeyHHROACFQOLZEHU-UHFFFAOYSA-N
XLogP2.14
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.14
LogP ≤ 52.14
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 1-isocyano-2-methylcyclopenta-1,3-diene?
The IUPAC name of 1-isocyano-2-methylcyclopenta-1,3-diene (CID 159037129) is 1-isocyano-2-methylcyclopenta-1,3-diene.
What is the SMILES notation for 1-isocyano-2-methylcyclopenta-1,3-diene?
The canonical SMILES for 1-isocyano-2-methylcyclopenta-1,3-diene is [C-]#[N+]C1=C(C)C=CC1.
What is the InChIKey of 1-isocyano-2-methylcyclopenta-1,3-diene?
The InChIKey is HHROACFQOLZEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N/c1-6-4-3-5-7(6)8-2/h3-4H,5H2,1H3.
What are the key properties of 1-isocyano-2-methylcyclopenta-1,3-diene?
1-isocyano-2-methylcyclopenta-1,3-diene has a molecular weight of 105.14 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-2-methylcyclopenta-1,3-diene is sourced from PubChem (CID 159037129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).