cis-(2,6-dichloro-4-nitrophenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C15H13Cl4NO4 — CID 88758720

IUPACcis-(2,6-dichloro-4-nitrophenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H13Cl4NO4/c1-15(2)9(5-12(18)19)13(15)14(21)24-6-8-10(16)3-7(20(22)23)4-11(8)17/h3-5,9,13H,6H2,1-2H3/t9-,13+/m0/s1
InChIKeyAUQDRMZVZKZQTJ-TVQRCGJNSA-N
MW413.08 g/mol
LogP5.54
Rot. Bonds5

About cis-(2,6-dichloro-4-nitrophenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-(2,6-dichloro-4-nitrophenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88758720) has the molecular formula C15H13Cl4NO4 and a molecular weight of 413.08 g/mol. Its IUPAC name is cis-(2,6-dichloro-4-nitrophenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(2,6-dichloro-4-nitrophenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88758720
Molecular FormulaC15H13Cl4NO4
Molecular Weight413.08 g/mol
Exact Mass410.96
IUPAC Namecis-(2,6-dichloro-4-nitrophenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H13Cl4NO4/c1-15(2)9(5-12(18)19)13(15)14(21)24-6-8-10(16)3-7(20(22)23)4-11(8)17/h3-5,9,13H,6H2,1-2H3/t9-,13+/m0/s1
InChIKeyAUQDRMZVZKZQTJ-TVQRCGJNSA-N
XLogP5.54
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.08
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(2,6-dichloro-4-nitrophenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-(2,6-dichloro-4-nitrophenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 88758720) is cis-(2,6-dichloro-4-nitrophenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-(2,6-dichloro-4-nitrophenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-(2,6-dichloro-4-nitrophenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of cis-(2,6-dichloro-4-nitrophenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is AUQDRMZVZKZQTJ-TVQRCGJNSA-N. The full InChI is InChI=1S/C15H13Cl4NO4/c1-15(2)9(5-12(18)19)13(15)14(21)24-6-8-10(16)3-7(20(22)23)4-11(8)17/h3-5,9,13H,6H2,1-2H3/t9-,13+/m0/s1.
What are the key properties of cis-(2,6-dichloro-4-nitrophenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-(2,6-dichloro-4-nitrophenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 413.08 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2,6-dichloro-4-nitrophenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88758720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).