(1-benzylimidazol-2-yl)methyl (1R)-2,2-dichlorocyclopropane-1-carboxylate

C15H14Cl2N2O2 — CID 95343836

IUPAC(1-benzylimidazol-2-yl)methyl (1R)-2,2-dichlorocyclopropane-1-carboxylate
SMILESO=C(OCc1nccn1Cc1ccccc1)[C@H]1CC1(Cl)Cl
InChIInChI=1S/C15H14Cl2N2O2/c16-15(17)8-12(15)14(20)21-10-13-18-6-7-19(13)9-11-4-2-1-3-5-11/h1-7,12H,8-10H2/t12-/m1/s1
InChIKeyQQGBUYYHEIOCAV-GFCCVEGCSA-N
MW325.19 g/mol
LogP3.17
Rot. Bonds5

About (1-benzylimidazol-2-yl)methyl (1R)-2,2-dichlorocyclopropane-1-carboxylate

(1-benzylimidazol-2-yl)methyl (1R)-2,2-dichlorocyclopropane-1-carboxylate (PubChem CID 95343836) has the molecular formula C15H14Cl2N2O2 and a molecular weight of 325.19 g/mol. Its IUPAC name is (1-benzylimidazol-2-yl)methyl (1R)-2,2-dichlorocyclopropane-1-carboxylate.

Molecular Properties

Compound Name(1-benzylimidazol-2-yl)methyl (1R)-2,2-dichlorocyclopropane-1-carboxylate
PubChem CID95343836
Molecular FormulaC15H14Cl2N2O2
Molecular Weight325.19 g/mol
Exact Mass324.04
IUPAC Name(1-benzylimidazol-2-yl)methyl (1R)-2,2-dichlorocyclopropane-1-carboxylate
SMILESO=C(OCc1nccn1Cc1ccccc1)[C@H]1CC1(Cl)Cl
InChIInChI=1S/C15H14Cl2N2O2/c16-15(17)8-12(15)14(20)21-10-13-18-6-7-19(13)9-11-4-2-1-3-5-11/h1-7,12H,8-10H2/t12-/m1/s1
InChIKeyQQGBUYYHEIOCAV-GFCCVEGCSA-N
XLogP3.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1-benzylimidazol-2-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 95608797
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CID 24715628
2-(1-benzylimidazol-2-yl)-N,N-dimethylacetamide
CID 54563123
(1-benzylimidazol-2-yl)methanamine;dihydrochloride
CID 13478012
3-(1-benzylimidazol-2-yl)propanal
CID 18349572
1-[(1-benzylimidazol-2-yl)methyl]piperidin-4-ol
CID 110887635
3-(1-benzylimidazol-2-yl)-2-methylpropanoic acid
CID 84704499
(1-benzylimidazol-2-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102604059

Frequently Asked Questions

What is the IUPAC name of (1-benzylimidazol-2-yl)methyl (1R)-2,2-dichlorocyclopropane-1-carboxylate?
The IUPAC name of (1-benzylimidazol-2-yl)methyl (1R)-2,2-dichlorocyclopropane-1-carboxylate (CID 95343836) is (1-benzylimidazol-2-yl)methyl (1R)-2,2-dichlorocyclopropane-1-carboxylate.
What is the SMILES notation for (1-benzylimidazol-2-yl)methyl (1R)-2,2-dichlorocyclopropane-1-carboxylate?
The canonical SMILES for (1-benzylimidazol-2-yl)methyl (1R)-2,2-dichlorocyclopropane-1-carboxylate is O=C(OCc1nccn1Cc1ccccc1)[C@H]1CC1(Cl)Cl.
What is the InChIKey of (1-benzylimidazol-2-yl)methyl (1R)-2,2-dichlorocyclopropane-1-carboxylate?
The InChIKey is QQGBUYYHEIOCAV-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H14Cl2N2O2/c16-15(17)8-12(15)14(20)21-10-13-18-6-7-19(13)9-11-4-2-1-3-5-11/h1-7,12H,8-10H2/t12-/m1/s1.
What are the key properties of (1-benzylimidazol-2-yl)methyl (1R)-2,2-dichlorocyclopropane-1-carboxylate?
(1-benzylimidazol-2-yl)methyl (1R)-2,2-dichlorocyclopropane-1-carboxylate has a molecular weight of 325.19 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylimidazol-2-yl)methyl (1R)-2,2-dichlorocyclopropane-1-carboxylate is sourced from PubChem (CID 95343836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).