2-[(1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile

C21H19Br2NO — CID 54370027

IUPAC2-[(1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile
SMILESCC1(C)[C@H](C(C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Br)Br
InChIInChI=1S/C21H19Br2NO/c1-21(2)18(12-19(22)23)20(21)17(13-24)14-7-6-10-16(11-14)25-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17?,18-,20+/m0/s1
InChIKeyUSNFYCRVHZFXRC-AQCCAAQSSA-N
MW461.20 g/mol
LogP6.99
Rot. Bonds5

About 2-[(1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile

2-[(1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile (PubChem CID 54370027) has the molecular formula C21H19Br2NO and a molecular weight of 461.20 g/mol. Its IUPAC name is 2-[(1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[(1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile
PubChem CID54370027
Molecular FormulaC21H19Br2NO
Molecular Weight461.20 g/mol
Exact Mass458.98
IUPAC Name2-[(1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile
SMILESCC1(C)[C@H](C(C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Br)Br
InChIInChI=1S/C21H19Br2NO/c1-21(2)18(12-19(22)23)20(21)17(13-24)14-7-6-10-16(11-14)25-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17?,18-,20+/m0/s1
InChIKeyUSNFYCRVHZFXRC-AQCCAAQSSA-N
XLogP6.99
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.20
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile?
The IUPAC name of 2-[(1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile (CID 54370027) is 2-[(1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile.
What is the SMILES notation for 2-[(1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile?
The canonical SMILES for 2-[(1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile is CC1(C)[C@H](C(C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Br)Br.
What is the InChIKey of 2-[(1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile?
The InChIKey is USNFYCRVHZFXRC-AQCCAAQSSA-N. The full InChI is InChI=1S/C21H19Br2NO/c1-21(2)18(12-19(22)23)20(21)17(13-24)14-7-6-10-16(11-14)25-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17?,18-,20+/m0/s1.
What are the key properties of 2-[(1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile?
2-[(1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile has a molecular weight of 461.20 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile is sourced from PubChem (CID 54370027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).