2,3-dibromo-3-(2-chlorocyclohexyl)propanoate

C9H12Br2ClO2- — CID 131710453

IUPAC2,3-dibromo-3-(2-chlorocyclohexyl)propanoate
SMILESO=C([O-])C(Br)C(Br)C1CCCCC1Cl
InChIInChI=1S/C9H13Br2ClO2/c10-7(8(11)9(13)14)5-3-1-2-4-6(5)12/h5-8H,1-4H2,(H,13,14)/p-1
InChIKeyWSMSHJNWRRPOOD-UHFFFAOYSA-M
MW347.45 g/mol
LogP2.06
Rot. Bonds3

About 2,3-dibromo-3-(2-chlorocyclohexyl)propanoate

2,3-dibromo-3-(2-chlorocyclohexyl)propanoate (PubChem CID 131710453) has the molecular formula C9H12Br2ClO2- and a molecular weight of 347.45 g/mol. Its IUPAC name is 2,3-dibromo-3-(2-chlorocyclohexyl)propanoate.

Molecular Properties

Compound Name2,3-dibromo-3-(2-chlorocyclohexyl)propanoate
PubChem CID131710453
Molecular FormulaC9H12Br2ClO2-
Molecular Weight347.45 g/mol
Exact Mass344.89
IUPAC Name2,3-dibromo-3-(2-chlorocyclohexyl)propanoate
SMILESO=C([O-])C(Br)C(Br)C1CCCCC1Cl
InChIInChI=1S/C9H13Br2ClO2/c10-7(8(11)9(13)14)5-3-1-2-4-6(5)12/h5-8H,1-4H2,(H,13,14)/p-1
InChIKeyWSMSHJNWRRPOOD-UHFFFAOYSA-M
XLogP2.06
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S,2R)-2-chlorocyclohexyl]pentane-2,4-dione
CID 131214336
(2S,3S)-2,3-dibromobutanedioate
CID 6992600
diethyl 2-(2-chlorocyclohexyl)propanedioate
CID 70632513
magnesium bis(2-(2-hydroxycyclohexyl)butanoate)
CID 119057989
trans-(1R,2S)-1-chloro-2-propan-2-ylcyclopentane
CID 172588830
trans-(1S,2S)-2-chlorocyclooctan-1-ol
CID 15084407
2-chlorocyclooctan-1-ol
CID 15084406
[(R)-[(1R,2S)-2-chlorocyclohexyl]-phenylmethyl] acetate
CID 11879476
[(R)-[(1S,2R)-2-chlorocyclohexyl]-phenylmethyl] acetate
CID 6543196
1-[(1R,2R)-2-chlorocyclohexyl]ethanone
CID 130848700
(2S)-1,2-bis(2-bromocyclohexyl)ethane-1,2-diol
CID 140533314
5-bromo-N-(2-chlorocycloheptyl)pyridine-2-carboxamide
CID 113395079

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-3-(2-chlorocyclohexyl)propanoate?
The IUPAC name of 2,3-dibromo-3-(2-chlorocyclohexyl)propanoate (CID 131710453) is 2,3-dibromo-3-(2-chlorocyclohexyl)propanoate.
What is the SMILES notation for 2,3-dibromo-3-(2-chlorocyclohexyl)propanoate?
The canonical SMILES for 2,3-dibromo-3-(2-chlorocyclohexyl)propanoate is O=C([O-])C(Br)C(Br)C1CCCCC1Cl.
What is the InChIKey of 2,3-dibromo-3-(2-chlorocyclohexyl)propanoate?
The InChIKey is WSMSHJNWRRPOOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13Br2ClO2/c10-7(8(11)9(13)14)5-3-1-2-4-6(5)12/h5-8H,1-4H2,(H,13,14)/p-1.
What are the key properties of 2,3-dibromo-3-(2-chlorocyclohexyl)propanoate?
2,3-dibromo-3-(2-chlorocyclohexyl)propanoate has a molecular weight of 347.45 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-3-(2-chlorocyclohexyl)propanoate is sourced from PubChem (CID 131710453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).