3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid

C16H15Br2NO3 — CID 159591173

IUPAC3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1.Cc1cc(Br)cc(C(N)=O)c1
InChIInChI=1S/C8H8BrNO.C8H7BrO2/c2*1-5-2-6(8(10)11)4-7(9)3-5/h2-4H,1H3,(H2,10,11);2-4H,1H3,(H,10,11)
InChIKeyMKGJIEQIADKOPE-UHFFFAOYSA-N
MW429.11 g/mol
LogP4.31
Rot. Bonds2

About 3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid

3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid (PubChem CID 159591173) has the molecular formula C16H15Br2NO3 and a molecular weight of 429.11 g/mol. Its IUPAC name is 3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid
PubChem CID159591173
Molecular FormulaC16H15Br2NO3
Molecular Weight429.11 g/mol
Exact Mass426.94
IUPAC Name3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1.Cc1cc(Br)cc(C(N)=O)c1
InChIInChI=1S/C8H8BrNO.C8H7BrO2/c2*1-5-2-6(8(10)11)4-7(9)3-5/h2-4H,1H3,(H2,10,11);2-4H,1H3,(H,10,11)
InChIKeyMKGJIEQIADKOPE-UHFFFAOYSA-N
XLogP4.31
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.11
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-5-methylphenyl)-2-oxoacetic acid
CID 117358980
1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid
CID 160510157
3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride
CID 159317621
3-tert-butyl-5-methylbenzamide
CID 59479391
ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate
CID 117430307
3-bromo-5-chlorobenzamide
CID 53417471
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
1-(3-bromo-5-methylphenyl)prop-2-en-1-one
CID 114982463
methyl 3-bromo-5-methylbenzenecarboperoxoate
CID 166686866
3-methyl-5-(trifluoromethyl)benzamide
CID 2775571
propyl 3-bromo-5-methylbenzoate
CID 115999532
N-(3-amino-3-oxopropyl)-3-bromo-5-methylbenzamide
CID 104851935

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid?
The IUPAC name of 3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid (CID 159591173) is 3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid is Cc1cc(Br)cc(C(=O)O)c1.Cc1cc(Br)cc(C(N)=O)c1.
What is the InChIKey of 3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid?
The InChIKey is MKGJIEQIADKOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO.C8H7BrO2/c2*1-5-2-6(8(10)11)4-7(9)3-5/h2-4H,1H3,(H2,10,11);2-4H,1H3,(H,10,11).
What are the key properties of 3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid?
3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid has a molecular weight of 429.11 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid is sourced from PubChem (CID 159591173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).