3-bromo-5-[(5,5-dimethyloxolan-3-yl)carbamoyl]benzoic acid

C14H16BrNO4 — CID 136552064

IUPAC3-bromo-5-[(5,5-dimethyloxolan-3-yl)carbamoyl]benzoic acid
SMILESCC1(C)CC(NC(=O)c2cc(Br)cc(C(=O)O)c2)CO1
InChIInChI=1S/C14H16BrNO4/c1-14(2)6-11(7-20-14)16-12(17)8-3-9(13(18)19)5-10(15)4-8/h3-5,11H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJBIWVHBGZUICEQ-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.44
Rot. Bonds3

About 3-bromo-5-[(5,5-dimethyloxolan-3-yl)carbamoyl]benzoic acid

3-bromo-5-[(5,5-dimethyloxolan-3-yl)carbamoyl]benzoic acid (PubChem CID 136552064) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 3-bromo-5-[(5,5-dimethyloxolan-3-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(5,5-dimethyloxolan-3-yl)carbamoyl]benzoic acid
PubChem CID136552064
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name3-bromo-5-[(5,5-dimethyloxolan-3-yl)carbamoyl]benzoic acid
SMILESCC1(C)CC(NC(=O)c2cc(Br)cc(C(=O)O)c2)CO1
InChIInChI=1S/C14H16BrNO4/c1-14(2)6-11(7-20-14)16-12(17)8-3-9(13(18)19)5-10(15)4-8/h3-5,11H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJBIWVHBGZUICEQ-UHFFFAOYSA-N
XLogP2.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Bromo-5-[(1-methoxy-2-methylpropan-2-yl)-methylcarbamoyl]benzoic acid
CID 136556632
3-Bromo-5-[1-(4-fluorophenyl)ethylcarbamoyl]benzoic acid
CID 59297703
3-[1-(2,2,2-Trifluoroethoxy)propan-2-ylcarbamoyl]benzoic acid
CID 120094769
3-Bromo-5-[[3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid
CID 121778991
3-Bromo-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid
CID 121778994
3-Bromo-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]benzoic acid
CID 121778996
3-Bromo-5-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]benzoic acid
CID 121779085
3-Bromo-5-[2,2-difluoroethyl(2-methoxyethyl)carbamoyl]benzoic acid
CID 121779107
3-Bromo-5-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]benzoic acid
CID 121779198
3-Bromo-5-(4,4,4-trifluorobutylcarbamoyl)benzoic acid
CID 121917035
3-Methyl-5-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]benzoic acid
CID 121981532
3-Bromo-5-(4,4,4-trifluorobutan-2-ylcarbamoyl)benzoic acid
CID 136556646

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(5,5-dimethyloxolan-3-yl)carbamoyl]benzoic acid?
The IUPAC name of 3-bromo-5-[(5,5-dimethyloxolan-3-yl)carbamoyl]benzoic acid (CID 136552064) is 3-bromo-5-[(5,5-dimethyloxolan-3-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(5,5-dimethyloxolan-3-yl)carbamoyl]benzoic acid?
The canonical SMILES for 3-bromo-5-[(5,5-dimethyloxolan-3-yl)carbamoyl]benzoic acid is CC1(C)CC(NC(=O)c2cc(Br)cc(C(=O)O)c2)CO1.
What is the InChIKey of 3-bromo-5-[(5,5-dimethyloxolan-3-yl)carbamoyl]benzoic acid?
The InChIKey is JBIWVHBGZUICEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-14(2)6-11(7-20-14)16-12(17)8-3-9(13(18)19)5-10(15)4-8/h3-5,11H,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-bromo-5-[(5,5-dimethyloxolan-3-yl)carbamoyl]benzoic acid?
3-bromo-5-[(5,5-dimethyloxolan-3-yl)carbamoyl]benzoic acid has a molecular weight of 342.19 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(5,5-dimethyloxolan-3-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 136552064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).