3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate

C9H11Br2O3- — CID 19025111

IUPAC3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)[O-])C1C(Br)C(=O)CBr
InChIInChI=1S/C9H12Br2O3/c1-9(2)5(6(9)8(13)14)7(11)4(12)3-10/h5-7H,3H2,1-2H3,(H,13,14)/p-1
InChIKeyCPXNOISJVNQSFW-UHFFFAOYSA-M
MW326.99 g/mol
LogP0.74
Rot. Bonds4

About 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate

3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 19025111) has the molecular formula C9H11Br2O3- and a molecular weight of 326.99 g/mol. Its IUPAC name is 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID19025111
Molecular FormulaC9H11Br2O3-
Molecular Weight326.99 g/mol
Exact Mass324.91
IUPAC Name3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)[O-])C1C(Br)C(=O)CBr
InChIInChI=1S/C9H12Br2O3/c1-9(2)5(6(9)8(13)14)7(11)4(12)3-10/h5-7H,3H2,1-2H3,(H,13,14)/p-1
InChIKeyCPXNOISJVNQSFW-UHFFFAOYSA-M
XLogP0.74
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.99
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diazanium;3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 118988856
2,2-dimethyl-3-(2,2,2-tribromoethyl)cyclopropane-1-carboxylate
CID 22564703
sodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23686973
(3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate
CID 59116134
sodium 3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 170695891
cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 22827326
3-(methoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 22564701
(3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylic acid
CID 70508572
disodium;trans-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-oxidoprop-1-enyl)cyclopropane-1-carboxylate
CID 102246223
1,3-dibromo-4,4-dimethylpentan-2-one
CID 53440208
(3S)-3-[(1R)-1,2-dibromo-2,2-dichloroethyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 88728532
cis-(1R,3S)-3-(dihydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22817332

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 19025111) is 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C(=O)[O-])C1C(Br)C(=O)CBr.
What is the InChIKey of 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is CPXNOISJVNQSFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12Br2O3/c1-9(2)5(6(9)8(13)14)7(11)4(12)3-10/h5-7H,3H2,1-2H3,(H,13,14)/p-1.
What are the key properties of 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate?
3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 326.99 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 19025111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).