3,5-dibromo-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid

C13H13Br2NO4 — CID 114824438

IUPAC3,5-dibromo-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
SMILESCC1CC(C(=O)Nc2c(Br)cc(Br)cc2C(=O)O)CO1
InChIInChI=1S/C13H13Br2NO4/c1-6-2-7(5-20-6)12(17)16-11-9(13(18)19)3-8(14)4-10(11)15/h3-4,6-7H,2,5H2,1H3,(H,16,17)(H,18,19)
InChIKeyKTDRPTWDBGCHRU-UHFFFAOYSA-N
MW407.06 g/mol
LogP3.27
Rot. Bonds3

About 3,5-dibromo-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid

3,5-dibromo-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid (PubChem CID 114824438) has the molecular formula C13H13Br2NO4 and a molecular weight of 407.06 g/mol. Its IUPAC name is 3,5-dibromo-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
PubChem CID114824438
Molecular FormulaC13H13Br2NO4
Molecular Weight407.06 g/mol
Exact Mass404.92
IUPAC Name3,5-dibromo-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
SMILESCC1CC(C(=O)Nc2c(Br)cc(Br)cc2C(=O)O)CO1
InChIInChI=1S/C13H13Br2NO4/c1-6-2-7(5-20-6)12(17)16-11-9(13(18)19)3-8(14)4-10(11)15/h3-4,6-7H,2,5H2,1H3,(H,16,17)(H,18,19)
InChIKeyKTDRPTWDBGCHRU-UHFFFAOYSA-N
XLogP3.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.06
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824546
3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405452
2-hydroxy-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824292
5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824330
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
CID 114827094
3,5-dibromo-2-(cyclopropylcarbamoylamino)benzoic acid
CID 55177304
3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610511
3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63788349
N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide
CID 107798769
3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 63112365
N-(5-bromo-3-methyl-2-pyridinyl)-5-methyloxolane-3-carboxamide
CID 114825721
3,5-dibromo-2-[(2,2-dimethylcyclopropyl)carbamoylamino]benzoic acid
CID 63549679

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid (CID 114824438) is 3,5-dibromo-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid is CC1CC(C(=O)Nc2c(Br)cc(Br)cc2C(=O)O)CO1.
What is the InChIKey of 3,5-dibromo-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid?
The InChIKey is KTDRPTWDBGCHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO4/c1-6-2-7(5-20-6)12(17)16-11-9(13(18)19)3-8(14)4-10(11)15/h3-4,6-7H,2,5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3,5-dibromo-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid?
3,5-dibromo-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid has a molecular weight of 407.06 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 114824438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).