4-(3-chlorocyclohepten-1-yl)-1-methylimidazole

C11H15ClN2 — CID 130509465

IUPAC4-(3-chlorocyclohepten-1-yl)-1-methylimidazole
SMILESCn1cnc(C2=CC(Cl)CCCC2)c1
InChIInChI=1S/C11H15ClN2/c1-14-7-11(13-8-14)9-4-2-3-5-10(12)6-9/h6-8,10H,2-5H2,1H3
InChIKeyNPBYWBJEIZDTTJ-UHFFFAOYSA-N
MW210.71 g/mol
LogP2.98
Rot. Bonds1

About 4-(3-chlorocyclohepten-1-yl)-1-methylimidazole

4-(3-chlorocyclohepten-1-yl)-1-methylimidazole (PubChem CID 130509465) has the molecular formula C11H15ClN2 and a molecular weight of 210.71 g/mol. Its IUPAC name is 4-(3-chlorocyclohepten-1-yl)-1-methylimidazole.

Molecular Properties

Compound Name4-(3-chlorocyclohepten-1-yl)-1-methylimidazole
PubChem CID130509465
Molecular FormulaC11H15ClN2
Molecular Weight210.71 g/mol
Exact Mass210.09
IUPAC Name4-(3-chlorocyclohepten-1-yl)-1-methylimidazole
SMILESCn1cnc(C2=CC(Cl)CCCC2)c1
InChIInChI=1S/C11H15ClN2/c1-14-7-11(13-8-14)9-4-2-3-5-10(12)6-9/h6-8,10H,2-5H2,1H3
InChIKeyNPBYWBJEIZDTTJ-UHFFFAOYSA-N
XLogP2.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.71
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorocyclohepten-1-yl)-1-methylimidazole?
The IUPAC name of 4-(3-chlorocyclohepten-1-yl)-1-methylimidazole (CID 130509465) is 4-(3-chlorocyclohepten-1-yl)-1-methylimidazole.
What is the SMILES notation for 4-(3-chlorocyclohepten-1-yl)-1-methylimidazole?
The canonical SMILES for 4-(3-chlorocyclohepten-1-yl)-1-methylimidazole is Cn1cnc(C2=CC(Cl)CCCC2)c1.
What is the InChIKey of 4-(3-chlorocyclohepten-1-yl)-1-methylimidazole?
The InChIKey is NPBYWBJEIZDTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2/c1-14-7-11(13-8-14)9-4-2-3-5-10(12)6-9/h6-8,10H,2-5H2,1H3.
What are the key properties of 4-(3-chlorocyclohepten-1-yl)-1-methylimidazole?
4-(3-chlorocyclohepten-1-yl)-1-methylimidazole has a molecular weight of 210.71 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorocyclohepten-1-yl)-1-methylimidazole is sourced from PubChem (CID 130509465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).