(5R)-2,5-dichloro-3-imidazol-1-yl-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one

C13H14Cl2N2O3 — CID 905542

IUPAC(5R)-2,5-dichloro-3-imidazol-1-yl-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@@]1(Cl)C(=O)C(Cl)=C(n2ccnc2)C1(OC)OC
InChIInChI=1S/C13H14Cl2N2O3/c1-4-5-12(15)11(18)9(14)10(13(12,19-2)20-3)17-7-6-16-8-17/h4,6-8H,1,5H2,2-3H3/t12-/m1/s1
InChIKeyZUVYSAOBMMEBIS-GFCCVEGCSA-N
MW317.17 g/mol
LogP2.42
Rot. Bonds5

About (5R)-2,5-dichloro-3-imidazol-1-yl-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one

(5R)-2,5-dichloro-3-imidazol-1-yl-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one (PubChem CID 905542) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is (5R)-2,5-dichloro-3-imidazol-1-yl-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(5R)-2,5-dichloro-3-imidazol-1-yl-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one
PubChem CID905542
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name(5R)-2,5-dichloro-3-imidazol-1-yl-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@@]1(Cl)C(=O)C(Cl)=C(n2ccnc2)C1(OC)OC
InChIInChI=1S/C13H14Cl2N2O3/c1-4-5-12(15)11(18)9(14)10(13(12,19-2)20-3)17-7-6-16-8-17/h4,6-8H,1,5H2,2-3H3/t12-/m1/s1
InChIKeyZUVYSAOBMMEBIS-GFCCVEGCSA-N
XLogP2.42
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-2,5-dichloro-3-imidazol-1-yl-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of (5R)-2,5-dichloro-3-imidazol-1-yl-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one (CID 905542) is (5R)-2,5-dichloro-3-imidazol-1-yl-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for (5R)-2,5-dichloro-3-imidazol-1-yl-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for (5R)-2,5-dichloro-3-imidazol-1-yl-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one is C=CC[C@@]1(Cl)C(=O)C(Cl)=C(n2ccnc2)C1(OC)OC.
What is the InChIKey of (5R)-2,5-dichloro-3-imidazol-1-yl-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is ZUVYSAOBMMEBIS-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-4-5-12(15)11(18)9(14)10(13(12,19-2)20-3)17-7-6-16-8-17/h4,6-8H,1,5H2,2-3H3/t12-/m1/s1.
What are the key properties of (5R)-2,5-dichloro-3-imidazol-1-yl-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one?
(5R)-2,5-dichloro-3-imidazol-1-yl-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 317.17 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2,5-dichloro-3-imidazol-1-yl-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 905542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).