cyano 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C9H9Br2NO2 — CID 174986787

IUPACcyano 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Br)Br)C1C(=O)OC#N
InChIInChI=1S/C9H9Br2NO2/c1-9(2)5(3-6(10)11)7(9)8(13)14-4-12/h3,5,7H,1-2H3
InChIKeyADKGNOPVFDQXBA-UHFFFAOYSA-N
MW322.98 g/mol
LogP2.91
Rot. Bonds2

About cyano 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

cyano 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 174986787) has the molecular formula C9H9Br2NO2 and a molecular weight of 322.98 g/mol. Its IUPAC name is cyano 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecyano 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID174986787
Molecular FormulaC9H9Br2NO2
Molecular Weight322.98 g/mol
Exact Mass320.90
IUPAC Namecyano 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Br)Br)C1C(=O)OC#N
InChIInChI=1S/C9H9Br2NO2/c1-9(2)5(3-6(10)11)7(9)8(13)14-4-12/h3,5,7H,1-2H3
InChIKeyADKGNOPVFDQXBA-UHFFFAOYSA-N
XLogP2.91
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.98
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride
CID 174278895
cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrobromide
CID 174384447
cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrazine
CID 174386643
3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carbonyl bromide
CID 54565449
cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 22827326
cis-methyl (1R,3R)-3-[(Z)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 71273424
trans-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl) (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 171976792
trans-[cyano-(4-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 6432598
cis-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88637023
trans-[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 98114590
(2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699972
cis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 27210138

Frequently Asked Questions

What is the IUPAC name of cyano 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cyano 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 174986787) is cyano 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cyano 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cyano 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Br)Br)C1C(=O)OC#N.
What is the InChIKey of cyano 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is ADKGNOPVFDQXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NO2/c1-9(2)5(3-6(10)11)7(9)8(13)14-4-12/h3,5,7H,1-2H3.
What are the key properties of cyano 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
cyano 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 322.98 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyano 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 174986787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).