cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile

C18H11BrN2O — CID 11405427

IUPACcis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H11BrN2O/c19-14-8-6-12(7-9-14)15-16(18(15,10-20)11-21)17(22)13-4-2-1-3-5-13/h1-9,15-16H/t15-,16-/m0/s1
InChIKeyJBMKNICESCIWEV-HOTGVXAUSA-N
MW351.20 g/mol
LogP4.08
Rot. Bonds3

About cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile

cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile (PubChem CID 11405427) has the molecular formula C18H11BrN2O and a molecular weight of 351.20 g/mol. Its IUPAC name is cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile.

Molecular Properties

Compound Namecis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
PubChem CID11405427
Molecular FormulaC18H11BrN2O
Molecular Weight351.20 g/mol
Exact Mass350.01
IUPAC Namecis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H11BrN2O/c19-14-8-6-12(7-9-14)15-16(18(15,10-20)11-21)17(22)13-4-2-1-3-5-13/h1-9,15-16H/t15-,16-/m0/s1
InChIKeyJBMKNICESCIWEV-HOTGVXAUSA-N
XLogP4.08
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile?
The IUPAC name of cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile (CID 11405427) is cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile.
What is the SMILES notation for cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile?
The canonical SMILES for cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile is N#CC1(C#N)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile?
The InChIKey is JBMKNICESCIWEV-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H11BrN2O/c19-14-8-6-12(7-9-14)15-16(18(15,10-20)11-21)17(22)13-4-2-1-3-5-13/h1-9,15-16H/t15-,16-/m0/s1.
What are the key properties of cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile?
cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile has a molecular weight of 351.20 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile is sourced from PubChem (CID 11405427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).