(5E)-5-(2-azidoethylidene)-2-methylcyclopenta-1,3-diene

C8H9N3 — CID 90211031

IUPAC(5E)-5-(2-azidoethylidene)-2-methylcyclopenta-1,3-diene
SMILESCC1=C/C(=C/CN=[N+]=[N-])C=C1
InChIInChI=1S/C8H9N3/c1-7-2-3-8(6-7)4-5-10-11-9/h2-4,6H,5H2,1H3/b8-4+
InChIKeyQKUZFCKNXLNVOD-XBXARRHUSA-N
MW147.18 g/mol
LogP2.74
Rot. Bonds2

About (5E)-5-(2-azidoethylidene)-2-methylcyclopenta-1,3-diene

(5E)-5-(2-azidoethylidene)-2-methylcyclopenta-1,3-diene (PubChem CID 90211031) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is (5E)-5-(2-azidoethylidene)-2-methylcyclopenta-1,3-diene.

Molecular Properties

Compound Name(5E)-5-(2-azidoethylidene)-2-methylcyclopenta-1,3-diene
PubChem CID90211031
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name(5E)-5-(2-azidoethylidene)-2-methylcyclopenta-1,3-diene
SMILESCC1=C/C(=C/CN=[N+]=[N-])C=C1
InChIInChI=1S/C8H9N3/c1-7-2-3-8(6-7)4-5-10-11-9/h2-4,6H,5H2,1H3/b8-4+
InChIKeyQKUZFCKNXLNVOD-XBXARRHUSA-N
XLogP2.74
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(2-azidoethylidene)-2-methylcyclopenta-1,3-diene?
The IUPAC name of (5E)-5-(2-azidoethylidene)-2-methylcyclopenta-1,3-diene (CID 90211031) is (5E)-5-(2-azidoethylidene)-2-methylcyclopenta-1,3-diene.
What is the SMILES notation for (5E)-5-(2-azidoethylidene)-2-methylcyclopenta-1,3-diene?
The canonical SMILES for (5E)-5-(2-azidoethylidene)-2-methylcyclopenta-1,3-diene is CC1=C/C(=C/CN=[N+]=[N-])C=C1.
What is the InChIKey of (5E)-5-(2-azidoethylidene)-2-methylcyclopenta-1,3-diene?
The InChIKey is QKUZFCKNXLNVOD-XBXARRHUSA-N. The full InChI is InChI=1S/C8H9N3/c1-7-2-3-8(6-7)4-5-10-11-9/h2-4,6H,5H2,1H3/b8-4+.
What are the key properties of (5E)-5-(2-azidoethylidene)-2-methylcyclopenta-1,3-diene?
(5E)-5-(2-azidoethylidene)-2-methylcyclopenta-1,3-diene has a molecular weight of 147.18 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(2-azidoethylidene)-2-methylcyclopenta-1,3-diene is sourced from PubChem (CID 90211031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).