copper 3-prop-2-enyl-1H-imidazol-3-ium

C6H9CuN2+3 — CID 175702567

IUPACcopper 3-prop-2-enyl-1H-imidazol-3-ium
SMILESC=CC[n+]1cc[nH]c1.[Cu+2]
InChIInChI=1S/C6H8N2.Cu/c1-2-4-8-5-3-7-6-8;/h2-3,5-6H,1,4H2;/q;+2/p+1
InChIKeyAACZHGCXSZUTAY-UHFFFAOYSA-O
MW172.70 g/mol
LogP0.49
Rot. Bonds2

About copper 3-prop-2-enyl-1H-imidazol-3-ium

copper 3-prop-2-enyl-1H-imidazol-3-ium (PubChem CID 175702567) has the molecular formula C6H9CuN2+3 and a molecular weight of 172.70 g/mol. Its IUPAC name is copper 3-prop-2-enyl-1H-imidazol-3-ium.

Molecular Properties

Compound Namecopper 3-prop-2-enyl-1H-imidazol-3-ium
PubChem CID175702567
Molecular FormulaC6H9CuN2+3
Molecular Weight172.70 g/mol
Exact Mass172.00
IUPAC Namecopper 3-prop-2-enyl-1H-imidazol-3-ium
SMILESC=CC[n+]1cc[nH]c1.[Cu+2]
InChIInChI=1S/C6H8N2.Cu/c1-2-4-8-5-3-7-6-8;/h2-3,5-6H,1,4H2;/q;+2/p+1
InChIKeyAACZHGCXSZUTAY-UHFFFAOYSA-O
XLogP0.49
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.70
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper 3-prop-2-enyl-1H-imidazol-3-ium?
The IUPAC name of copper 3-prop-2-enyl-1H-imidazol-3-ium (CID 175702567) is copper 3-prop-2-enyl-1H-imidazol-3-ium.
What is the SMILES notation for copper 3-prop-2-enyl-1H-imidazol-3-ium?
The canonical SMILES for copper 3-prop-2-enyl-1H-imidazol-3-ium is C=CC[n+]1cc[nH]c1.[Cu+2].
What is the InChIKey of copper 3-prop-2-enyl-1H-imidazol-3-ium?
The InChIKey is AACZHGCXSZUTAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8N2.Cu/c1-2-4-8-5-3-7-6-8;/h2-3,5-6H,1,4H2;/q;+2/p+1.
What are the key properties of copper 3-prop-2-enyl-1H-imidazol-3-ium?
copper 3-prop-2-enyl-1H-imidazol-3-ium has a molecular weight of 172.70 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for copper 3-prop-2-enyl-1H-imidazol-3-ium is sourced from PubChem (CID 175702567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).