3-benzyl-4-chloro-1-prop-2-enyl-2H-imidazole

C13H15ClN2 — CID 91226974

IUPAC3-benzyl-4-chloro-1-prop-2-enyl-2H-imidazole
SMILESC=CCN1C=C(Cl)N(Cc2ccccc2)C1
InChIInChI=1S/C13H15ClN2/c1-2-8-15-10-13(14)16(11-15)9-12-6-4-3-5-7-12/h2-7,10H,1,8-9,11H2
InChIKeyQLCLDJUSXJELDC-UHFFFAOYSA-N
MW234.73 g/mol
LogP2.99
Rot. Bonds4

About 3-benzyl-4-chloro-1-prop-2-enyl-2H-imidazole

3-benzyl-4-chloro-1-prop-2-enyl-2H-imidazole (PubChem CID 91226974) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 3-benzyl-4-chloro-1-prop-2-enyl-2H-imidazole.

Molecular Properties

Compound Name3-benzyl-4-chloro-1-prop-2-enyl-2H-imidazole
PubChem CID91226974
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name3-benzyl-4-chloro-1-prop-2-enyl-2H-imidazole
SMILESC=CCN1C=C(Cl)N(Cc2ccccc2)C1
InChIInChI=1S/C13H15ClN2/c1-2-8-15-10-13(14)16(11-15)9-12-6-4-3-5-7-12/h2-7,10H,1,8-9,11H2
InChIKeyQLCLDJUSXJELDC-UHFFFAOYSA-N
XLogP2.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 175370987
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CID 56673933
1-benzyl-3-[(3-methoxyphenyl)methyl]-4-methyl-2H-imidazole
CID 174611565
1,3-dibenzyl-4,5-diphenyl-2H-imidazole;hydrobromide
CID 173073256
1-phenyl-2-(3-prop-2-enyl-2H-imidazol-1-yl)ethanone;hydrochloride
CID 173113542
(3S,6S)-1,3-dibenzyl-6-methyl-4-prop-2-enyl-1,4-diazepane-2,5-dione
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CID 141267473
1-benzyl-3,3-difluoro-4-hydroxypyrrolidin-2-one
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CID 91113767
methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
CID 10682701
prop-2-enylbenzene
CID 159998516

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-chloro-1-prop-2-enyl-2H-imidazole?
The IUPAC name of 3-benzyl-4-chloro-1-prop-2-enyl-2H-imidazole (CID 91226974) is 3-benzyl-4-chloro-1-prop-2-enyl-2H-imidazole.
What is the SMILES notation for 3-benzyl-4-chloro-1-prop-2-enyl-2H-imidazole?
The canonical SMILES for 3-benzyl-4-chloro-1-prop-2-enyl-2H-imidazole is C=CCN1C=C(Cl)N(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-4-chloro-1-prop-2-enyl-2H-imidazole?
The InChIKey is QLCLDJUSXJELDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-2-8-15-10-13(14)16(11-15)9-12-6-4-3-5-7-12/h2-7,10H,1,8-9,11H2.
What are the key properties of 3-benzyl-4-chloro-1-prop-2-enyl-2H-imidazole?
3-benzyl-4-chloro-1-prop-2-enyl-2H-imidazole has a molecular weight of 234.73 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-chloro-1-prop-2-enyl-2H-imidazole is sourced from PubChem (CID 91226974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).