cis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate

C7H10BrIO2 — CID 11325057

IUPACcis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)C[C@]1(Br)I
InChIInChI=1S/C7H10BrIO2/c1-3-11-5(10)6(2)4-7(6,8)9/h3-4H2,1-2H3/t6-,7+/m1/s1
InChIKeyRTUNLECWQUVWAM-RQJHMYQMSA-N
MW332.96 g/mol
LogP2.49
Rot. Bonds2

About cis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate

cis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate (PubChem CID 11325057) has the molecular formula C7H10BrIO2 and a molecular weight of 332.96 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate
PubChem CID11325057
Molecular FormulaC7H10BrIO2
Molecular Weight332.96 g/mol
Exact Mass331.89
IUPAC Namecis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)C[C@]1(Br)I
InChIInChI=1S/C7H10BrIO2/c1-3-11-5(10)6(2)4-7(6,8)9/h3-4H2,1-2H3/t6-,7+/m1/s1
InChIKeyRTUNLECWQUVWAM-RQJHMYQMSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.96
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylate
CID 92980111
cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid
CID 175835686
ethyl 3-aminobicyclo[1.1.1]pentane-1-carboxylate
CID 122237424
1-O-ethyl 2-O-propyl 1,2,4,4-tetramethylcyclohexane-1,2-dicarboxylate
CID 146562618
ethyl 1-(acetyloxymethyl)-2,2-dibromocyclopropane-1-carboxylate
CID 102323092
ethyl 2,2-dichloro-1,3-dimethylcyclobutane-1-carboxylate
CID 143820686
1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate
CID 71406242
ethyl 1-bromocyclobut-2-ene-1-carboxylate
CID 87711721
ethyl 8-methyltricyclo[3.2.1.03,8]octane-3-carboxylate
CID 143508275
2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 139621481
diethyl 2-ethenyl-2-methylcyclopropane-1,1-dicarboxylate
CID 14113984
diethyl 1,2,3-trimethylcyclopentane-1,3-dicarboxylate
CID 143831911

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate (CID 11325057) is cis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate is CCOC(=O)[C@@]1(C)C[C@]1(Br)I.
What is the InChIKey of cis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate?
The InChIKey is RTUNLECWQUVWAM-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H10BrIO2/c1-3-11-5(10)6(2)4-7(6,8)9/h3-4H2,1-2H3/t6-,7+/m1/s1.
What are the key properties of cis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate?
cis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate has a molecular weight of 332.96 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 11325057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).