2-butyl-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-5-iodo-4,5-dihydro-1H-imidazole

C13H17IN2 — CID 89226219

IUPAC2-butyl-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-5-iodo-4,5-dihydro-1H-imidazole
SMILESCCCCC1=NC(C=C2C=CC=C2)C(I)N1
InChIInChI=1S/C13H17IN2/c1-2-3-8-12-15-11(13(14)16-12)9-10-6-4-5-7-10/h4-7,9,11,13H,2-3,8H2,1H3,(H,15,16)
InChIKeyFCDJFZKUMMGRDH-UHFFFAOYSA-N
MW328.20 g/mol
LogP3.36
Rot. Bonds4

About 2-butyl-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-5-iodo-4,5-dihydro-1H-imidazole

2-butyl-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-5-iodo-4,5-dihydro-1H-imidazole (PubChem CID 89226219) has the molecular formula C13H17IN2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 2-butyl-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-5-iodo-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-butyl-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-5-iodo-4,5-dihydro-1H-imidazole
PubChem CID89226219
Molecular FormulaC13H17IN2
Molecular Weight328.20 g/mol
Exact Mass328.04
IUPAC Name2-butyl-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-5-iodo-4,5-dihydro-1H-imidazole
SMILESCCCCC1=NC(C=C2C=CC=C2)C(I)N1
InChIInChI=1S/C13H17IN2/c1-2-3-8-12-15-11(13(14)16-12)9-10-6-4-5-7-10/h4-7,9,11,13H,2-3,8H2,1H3,(H,15,16)
InChIKeyFCDJFZKUMMGRDH-UHFFFAOYSA-N
XLogP3.36
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-5-iodo-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-butyl-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-5-iodo-4,5-dihydro-1H-imidazole (CID 89226219) is 2-butyl-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-5-iodo-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-butyl-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-5-iodo-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-butyl-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-5-iodo-4,5-dihydro-1H-imidazole is CCCCC1=NC(C=C2C=CC=C2)C(I)N1.
What is the InChIKey of 2-butyl-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-5-iodo-4,5-dihydro-1H-imidazole?
The InChIKey is FCDJFZKUMMGRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2/c1-2-3-8-12-15-11(13(14)16-12)9-10-6-4-5-7-10/h4-7,9,11,13H,2-3,8H2,1H3,(H,15,16).
What are the key properties of 2-butyl-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-5-iodo-4,5-dihydro-1H-imidazole?
2-butyl-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-5-iodo-4,5-dihydro-1H-imidazole has a molecular weight of 328.20 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(cyclopenta-2,4-dien-1-ylidenemethyl)-5-iodo-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 89226219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).