2-bromobenzoic acid;ethane;propyl 2-bromobenzoate;propyl 2-tritiobenzoate;2-tritiobenzoic acid;tritioboronic acid

C42H61BBr2O10 — CID 159648985

IUPAC2-bromobenzoic acid;ethane;propyl 2-bromobenzoate;propyl 2-tritiobenzoate;2-tritiobenzoic acid;tritioboronic acid
SMILESCC.CC.CC.CC.CCCOC(=O)c1ccccc1Br.O=C(O)c1ccccc1Br.[3H]B(O)O.[3H]c1ccccc1C(=O)O.[3H]c1ccccc1C(=O)OCCC
InChIInChI=1S/C10H11BrO2.C10H12O2.C7H5BrO2.C7H6O2.4C2H6.BH3O2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11;1-2-8-12-10(11)9-6-4-3-5-7-9;8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6;4*1-2;2-1-3/h3-6H,2,7H2,1H3;3-7H,2,8H2,1H3;1-4H,(H,9,10);1-5H,(H,8,9);4*1-2H3;1-3H/i;6T;;4T;;;;;1T
InChIKeyMRIBNYIOUJGQNN-ORDXEWKSSA-N
MW902.58 g/mol
LogP11.14
Rot. Bonds8

About 2-bromobenzoic acid;ethane;propyl 2-bromobenzoate;propyl 2-tritiobenzoate;2-tritiobenzoic acid;tritioboronic acid

2-bromobenzoic acid;ethane;propyl 2-bromobenzoate;propyl 2-tritiobenzoate;2-tritiobenzoic acid;tritioboronic acid (PubChem CID 159648985) has the molecular formula C42H61BBr2O10 and a molecular weight of 902.58 g/mol. Its IUPAC name is 2-bromobenzoic acid;ethane;propyl 2-bromobenzoate;propyl 2-tritiobenzoate;2-tritiobenzoic acid;tritioboronic acid.

Molecular Properties

Compound Name2-bromobenzoic acid;ethane;propyl 2-bromobenzoate;propyl 2-tritiobenzoate;2-tritiobenzoic acid;tritioboronic acid
PubChem CID159648985
Molecular FormulaC42H61BBr2O10
Molecular Weight902.58 g/mol
Exact Mass900.30
IUPAC Name2-bromobenzoic acid;ethane;propyl 2-bromobenzoate;propyl 2-tritiobenzoate;2-tritiobenzoic acid;tritioboronic acid
SMILESCC.CC.CC.CC.CCCOC(=O)c1ccccc1Br.O=C(O)c1ccccc1Br.[3H]B(O)O.[3H]c1ccccc1C(=O)O.[3H]c1ccccc1C(=O)OCCC
InChIInChI=1S/C10H11BrO2.C10H12O2.C7H5BrO2.C7H6O2.4C2H6.BH3O2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11;1-2-8-12-10(11)9-6-4-3-5-7-9;8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6;4*1-2;2-1-3/h3-6H,2,7H2,1H3;3-7H,2,8H2,1H3;1-4H,(H,9,10);1-5H,(H,8,9);4*1-2H3;1-3H/i;6T;;4T;;;;;1T
InChIKeyMRIBNYIOUJGQNN-ORDXEWKSSA-N
XLogP11.14
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.58
LogP ≤ 511.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane;propyl 2-bromobenzoate
CID 90697369
3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride
CID 163330081
2,3-bis(propoxycarbonyl)benzoic acid
CID 91156488
propyl acetate;propyl benzoate
CID 123140515
2-(2-bromobenzoyl)oxyethyl-dimethylazanium chloride
CID 44658058
2,2-dimethylpropyl 2-bromobenzoate
CID 603297
4-(2-bromobenzoyl)oxy-2-methylidenebutanoic acid
CID 141440090
propyl 2-methylbenzoate
CID 23432654
ethyl benzoate;phthalic acid
CID 159584831
1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate
CID 174844226
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331

Frequently Asked Questions

What is the IUPAC name of 2-bromobenzoic acid;ethane;propyl 2-bromobenzoate;propyl 2-tritiobenzoate;2-tritiobenzoic acid;tritioboronic acid?
The IUPAC name of 2-bromobenzoic acid;ethane;propyl 2-bromobenzoate;propyl 2-tritiobenzoate;2-tritiobenzoic acid;tritioboronic acid (CID 159648985) is 2-bromobenzoic acid;ethane;propyl 2-bromobenzoate;propyl 2-tritiobenzoate;2-tritiobenzoic acid;tritioboronic acid.
What is the SMILES notation for 2-bromobenzoic acid;ethane;propyl 2-bromobenzoate;propyl 2-tritiobenzoate;2-tritiobenzoic acid;tritioboronic acid?
The canonical SMILES for 2-bromobenzoic acid;ethane;propyl 2-bromobenzoate;propyl 2-tritiobenzoate;2-tritiobenzoic acid;tritioboronic acid is CC.CC.CC.CC.CCCOC(=O)c1ccccc1Br.O=C(O)c1ccccc1Br.[3H]B(O)O.[3H]c1ccccc1C(=O)O.[3H]c1ccccc1C(=O)OCCC.
What is the InChIKey of 2-bromobenzoic acid;ethane;propyl 2-bromobenzoate;propyl 2-tritiobenzoate;2-tritiobenzoic acid;tritioboronic acid?
The InChIKey is MRIBNYIOUJGQNN-ORDXEWKSSA-N. The full InChI is InChI=1S/C10H11BrO2.C10H12O2.C7H5BrO2.C7H6O2.4C2H6.BH3O2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11;1-2-8-12-10(11)9-6-4-3-5-7-9;8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6;4*1-2;2-1-3/h3-6H,2,7H2,1H3;3-7H,2,8H2,1H3;1-4H,(H,9,10);1-5H,(H,8,9);4*1-2H3;1-3H/i;6T;;4T;;;;;1T.
What are the key properties of 2-bromobenzoic acid;ethane;propyl 2-bromobenzoate;propyl 2-tritiobenzoate;2-tritiobenzoic acid;tritioboronic acid?
2-bromobenzoic acid;ethane;propyl 2-bromobenzoate;propyl 2-tritiobenzoate;2-tritiobenzoic acid;tritioboronic acid has a molecular weight of 902.58 g/mol, XLogP of 11.14, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzoic acid;ethane;propyl 2-bromobenzoate;propyl 2-tritiobenzoate;2-tritiobenzoic acid;tritioboronic acid is sourced from PubChem (CID 159648985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).