bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate

C12H15BrO5 — CID 175420883

IUPACbromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate
SMILESCCBr.COC(=O)c1cc(O)cc(C(=O)OC)c1
InChIInChI=1S/C10H10O5.C2H5Br/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6;1-2-3/h3-5,11H,1-2H3;2H2,1H3
InChIKeyKDJKDUKERFMBNZ-UHFFFAOYSA-N
MW319.15 g/mol
LogP2.37
Rot. Bonds2

About bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate

bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate (PubChem CID 175420883) has the molecular formula C12H15BrO5 and a molecular weight of 319.15 g/mol. Its IUPAC name is bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate
PubChem CID175420883
Molecular FormulaC12H15BrO5
Molecular Weight319.15 g/mol
Exact Mass318.01
IUPAC Namebromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate
SMILESCCBr.COC(=O)c1cc(O)cc(C(=O)OC)c1
InChIInChI=1S/C10H10O5.C2H5Br/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6;1-2-3/h3-5,11H,1-2H3;2H2,1H3
InChIKeyKDJKDUKERFMBNZ-UHFFFAOYSA-N
XLogP2.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate 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

methyl 3-carbonochloridoyl-5-hydroxybenzoate
CID 45081214
lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide
CID 157422801
methyl 3-hydroxy-5-sulfanylbenzoate
CID 21364998
methyl 3-hydroxy-5-(hydroxymethoxy)benzoate
CID 143054476
methyl 3-hydroxy-5-(2-methylpropyl)benzoate
CID 58528877
3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate
CID 162506450
methyl 3-fluorosulfanyl-5-hydroxybenzoate
CID 155781808
bis(iodomethyl) 5-hydroxybenzene-1,3-dicarboxylate
CID 130328658
methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate
CID 23545489
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate
CID 83084846
methyl 3-acetylsulfanyl-5-hydroxybenzoate
CID 58846654

Frequently Asked Questions

What is the IUPAC name of bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate?
The IUPAC name of bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate (CID 175420883) is bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate.
What is the SMILES notation for bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate?
The canonical SMILES for bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate is CCBr.COC(=O)c1cc(O)cc(C(=O)OC)c1.
What is the InChIKey of bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate?
The InChIKey is KDJKDUKERFMBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5.C2H5Br/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6;1-2-3/h3-5,11H,1-2H3;2H2,1H3.
What are the key properties of bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate?
bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate has a molecular weight of 319.15 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 175420883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).