4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid

C10H11BrO2 — CID 50940550

IUPAC4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
SMILESO=C(O)CCC[13c]1[13cH][13cH][13c](Br)[13cH][13cH]1
InChIInChI=1S/C10H11BrO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3H2,(H,12,13)/i4+1,5+1,6+1,7+1,8+1,9+1
InChIKeyAGIIMNQWNPUJPT-VFESMUGCSA-N
MW249.05 g/mol
LogP2.86
Rot. Bonds4

About 4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid

4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid (PubChem CID 50940550) has the molecular formula C10H11BrO2 and a molecular weight of 249.05 g/mol. Its IUPAC name is 4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
PubChem CID50940550
Molecular FormulaC10H11BrO2
Molecular Weight249.05 g/mol
Exact Mass248.01
IUPAC Name4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
SMILESO=C(O)CCC[13c]1[13cH][13cH][13c](Br)[13cH][13cH]1
InChIInChI=1S/C10H11BrO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3H2,(H,12,13)/i4+1,5+1,6+1,7+1,8+1,9+1
InChIKeyAGIIMNQWNPUJPT-VFESMUGCSA-N
XLogP2.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.05
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[4-(4-bromophenyl)phenyl]butanoic acid
CID 21437969
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CID 18683979
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CID 139305557
4-(4-iodophenyl)butanoic acid
CID 4645427
5-(4-bromophenyl)-1-phenylpentan-2-one
CID 157218581
3-[2-(4-bromophenyl)ethoxy]propanoic acid
CID 68701118
4-(4-bromophenyl)-N,N-dimethylbutanamide
CID 158418152
1,3-bis(4-bromophenyl)propan-2-one;1-bromo-4-[3-(4-bromophenyl)propyl]benzene
CID 157299042
4-(4-bromophenyl)-2-oxobutanoic acid
CID 82380544
4-(4-isocyanophenyl)butanoic acid
CID 58502572
[4-(3-carboxypropyl)phenyl]-methylazanide
CID 58832285
4-[4-[(dimethylamino)methyl]phenyl]butanoic acid
CID 117316229

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid?
The IUPAC name of 4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid (CID 50940550) is 4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid.
What is the SMILES notation for 4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid?
The canonical SMILES for 4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid is O=C(O)CCC[13c]1[13cH][13cH][13c](Br)[13cH][13cH]1.
What is the InChIKey of 4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid?
The InChIKey is AGIIMNQWNPUJPT-VFESMUGCSA-N. The full InChI is InChI=1S/C10H11BrO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3H2,(H,12,13)/i4+1,5+1,6+1,7+1,8+1,9+1.
What are the key properties of 4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid?
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid has a molecular weight of 249.05 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid is sourced from PubChem (CID 50940550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).