cis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C18H16Br2O2 — CID 27210138

IUPACcis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@@H](C=C(Br)Br)[C@@H]1C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C18H16Br2O2/c1-18(2)13(10-15(19)20)16(18)17(21)22-14-9-5-7-11-6-3-4-8-12(11)14/h3-10,13,16H,1-2H3/t13-,16+/m0/s1
InChIKeyLCWOCTSWSRGYOZ-XJKSGUPXSA-N
MW424.13 g/mol
LogP5.65
Rot. Bonds3

About cis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 27210138) has the molecular formula C18H16Br2O2 and a molecular weight of 424.13 g/mol. Its IUPAC name is cis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID27210138
Molecular FormulaC18H16Br2O2
Molecular Weight424.13 g/mol
Exact Mass421.95
IUPAC Namecis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@@H](C=C(Br)Br)[C@@H]1C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C18H16Br2O2/c1-18(2)13(10-15(19)20)16(18)17(21)22-14-9-5-7-11-6-3-4-8-12(11)14/h3-10,13,16H,1-2H3/t13-,16+/m0/s1
InChIKeyLCWOCTSWSRGYOZ-XJKSGUPXSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.13
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 27210138) is cis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@@H](C=C(Br)Br)[C@@H]1C(=O)Oc1cccc2ccccc12.
What is the InChIKey of cis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is LCWOCTSWSRGYOZ-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H16Br2O2/c1-18(2)13(10-15(19)20)16(18)17(21)22-14-9-5-7-11-6-3-4-8-12(11)14/h3-10,13,16H,1-2H3/t13-,16+/m0/s1.
What are the key properties of cis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 424.13 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 27210138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).