2,4-dibromo-2-chloro-3,3-dimethylpentanedioic acid

C7H9Br2ClO4 — CID 57162735

IUPAC2,4-dibromo-2-chloro-3,3-dimethylpentanedioic acid
SMILESCC(C)(C(Br)C(=O)O)C(Cl)(Br)C(=O)O
InChIInChI=1S/C7H9Br2ClO4/c1-6(2,3(8)4(11)12)7(9,10)5(13)14/h3H,1-2H3,(H,11,12)(H,13,14)
InChIKeyVQMNNDBWVHYNMW-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.28
Rot. Bonds4

About 2,4-dibromo-2-chloro-3,3-dimethylpentanedioic acid

2,4-dibromo-2-chloro-3,3-dimethylpentanedioic acid (PubChem CID 57162735) has the molecular formula C7H9Br2ClO4 and a molecular weight of 352.41 g/mol. Its IUPAC name is 2,4-dibromo-2-chloro-3,3-dimethylpentanedioic acid.

Molecular Properties

Compound Name2,4-dibromo-2-chloro-3,3-dimethylpentanedioic acid
PubChem CID57162735
Molecular FormulaC7H9Br2ClO4
Molecular Weight352.41 g/mol
Exact Mass349.86
IUPAC Name2,4-dibromo-2-chloro-3,3-dimethylpentanedioic acid
SMILESCC(C)(C(Br)C(=O)O)C(Cl)(Br)C(=O)O
InChIInChI=1S/C7H9Br2ClO4/c1-6(2,3(8)4(11)12)7(9,10)5(13)14/h3H,1-2H3,(H,11,12)(H,13,14)
InChIKeyVQMNNDBWVHYNMW-UHFFFAOYSA-N
XLogP2.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,4-dibromo-2-chloro-3,3-dimethylpentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-2-chloropropanoic acid
CID 523004
2,3-dibromo-3,3-difluoropropanoic acid
CID 14367478
(2S)-2-bromopropanoic acid
CID 642232
2-bromo-2-methylpropanoic acid
CID 159388254
2-bromo-2-hydroxypropanoic acid
CID 88707429
methyl (2R,3S)-2,3-dibromo-3-chlorobutanoate
CID 131854470
2,4-dibromo-5-methoxy-3,3-dimethyl-5-oxopentanoic acid
CID 57306551
barium(2+);2-bromopropanoic acid;hydride
CID 173389157
2-chloro-2-hydroxypropanoic acid;silver
CID 175606695
2,4-dibromo-2-chloro-3-oxopentanoyl bromide
CID 150618690
1,3-dibromo-1,1,3,3-tetrachloropropan-2-one
CID 154093040
2,3-dibromo-2,3-dimethylbutanoic acid
CID 91080552

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-2-chloro-3,3-dimethylpentanedioic acid?
The IUPAC name of 2,4-dibromo-2-chloro-3,3-dimethylpentanedioic acid (CID 57162735) is 2,4-dibromo-2-chloro-3,3-dimethylpentanedioic acid.
What is the SMILES notation for 2,4-dibromo-2-chloro-3,3-dimethylpentanedioic acid?
The canonical SMILES for 2,4-dibromo-2-chloro-3,3-dimethylpentanedioic acid is CC(C)(C(Br)C(=O)O)C(Cl)(Br)C(=O)O.
What is the InChIKey of 2,4-dibromo-2-chloro-3,3-dimethylpentanedioic acid?
The InChIKey is VQMNNDBWVHYNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Br2ClO4/c1-6(2,3(8)4(11)12)7(9,10)5(13)14/h3H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2,4-dibromo-2-chloro-3,3-dimethylpentanedioic acid?
2,4-dibromo-2-chloro-3,3-dimethylpentanedioic acid has a molecular weight of 352.41 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-2-chloro-3,3-dimethylpentanedioic acid is sourced from PubChem (CID 57162735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).