2,2-bis(2-bromoethyl)-3-methylidenebutanedioic acid

C9H12Br2O4 — CID 175446474

IUPAC2,2-bis(2-bromoethyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCBr)(CCBr)C(=O)O
InChIInChI=1S/C9H12Br2O4/c1-6(7(12)13)9(2-4-10,3-5-11)8(14)15/h1-5H2,(H,12,13)(H,14,15)
InChIKeyQIVZHMCKHRLVIO-UHFFFAOYSA-N
MW344.00 g/mol
LogP2.27
Rot. Bonds7

About 2,2-bis(2-bromoethyl)-3-methylidenebutanedioic acid

2,2-bis(2-bromoethyl)-3-methylidenebutanedioic acid (PubChem CID 175446474) has the molecular formula C9H12Br2O4 and a molecular weight of 344.00 g/mol. Its IUPAC name is 2,2-bis(2-bromoethyl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2,2-bis(2-bromoethyl)-3-methylidenebutanedioic acid
PubChem CID175446474
Molecular FormulaC9H12Br2O4
Molecular Weight344.00 g/mol
Exact Mass341.91
IUPAC Name2,2-bis(2-bromoethyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCBr)(CCBr)C(=O)O
InChIInChI=1S/C9H12Br2O4/c1-6(7(12)13)9(2-4-10,3-5-11)8(14)15/h1-5H2,(H,12,13)(H,14,15)
InChIKeyQIVZHMCKHRLVIO-UHFFFAOYSA-N
XLogP2.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.00
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-bromoethyl)-3-methylidenebutanedioic acid?
The IUPAC name of 2,2-bis(2-bromoethyl)-3-methylidenebutanedioic acid (CID 175446474) is 2,2-bis(2-bromoethyl)-3-methylidenebutanedioic acid.
What is the SMILES notation for 2,2-bis(2-bromoethyl)-3-methylidenebutanedioic acid?
The canonical SMILES for 2,2-bis(2-bromoethyl)-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CCBr)(CCBr)C(=O)O.
What is the InChIKey of 2,2-bis(2-bromoethyl)-3-methylidenebutanedioic acid?
The InChIKey is QIVZHMCKHRLVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2O4/c1-6(7(12)13)9(2-4-10,3-5-11)8(14)15/h1-5H2,(H,12,13)(H,14,15).
What are the key properties of 2,2-bis(2-bromoethyl)-3-methylidenebutanedioic acid?
2,2-bis(2-bromoethyl)-3-methylidenebutanedioic acid has a molecular weight of 344.00 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-bromoethyl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 175446474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).