3-bromo-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid

C13H14BrNO4 — CID 114824546

IUPAC3-bromo-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
SMILESCC1CC(C(=O)Nc2cc(Br)cc(C(=O)O)c2)CO1
InChIInChI=1S/C13H14BrNO4/c1-7-2-9(6-19-7)12(16)15-11-4-8(13(17)18)3-10(14)5-11/h3-5,7,9H,2,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyGTDPERGWIYEGQO-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.51
Rot. Bonds3

About 3-bromo-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid

3-bromo-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid (PubChem CID 114824546) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 3-bromo-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
PubChem CID114824546
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name3-bromo-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
SMILESCC1CC(C(=O)Nc2cc(Br)cc(C(=O)O)c2)CO1
InChIInChI=1S/C13H14BrNO4/c1-7-2-9(6-19-7)12(16)15-11-4-8(13(17)18)3-10(14)5-11/h3-5,7,9H,2,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyGTDPERGWIYEGQO-UHFFFAOYSA-N
XLogP2.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dibromo-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824438
2-hydroxy-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824292
N-(6-bromo-3-pyridinyl)-5-methyloxolane-3-carboxamide
CID 102676297
N-(5-bromo-2-cyanophenyl)-5-methyloxolane-3-carboxamide
CID 102676308
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide
CID 107578294
5-[(2-methylcyclopropanecarbonyl)amino]benzene-1,3-dicarboxylic acid
CID 60657199
N-[3-(bromomethyl)phenyl]-5-methyloxolane-3-carboxamide
CID 114823258
N-(5-bromo-3-methyl-2-pyridinyl)-5-methyloxolane-3-carboxamide
CID 114825721
3-bromo-5-[(3,5-dibromobenzoyl)amino]benzoic acid
CID 107971617
5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid
CID 62760125
3-chloro-5-(oxolane-3-carbonylamino)benzoic acid
CID 81361980
3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606279

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid?
The IUPAC name of 3-bromo-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid (CID 114824546) is 3-bromo-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid is CC1CC(C(=O)Nc2cc(Br)cc(C(=O)O)c2)CO1.
What is the InChIKey of 3-bromo-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid?
The InChIKey is GTDPERGWIYEGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-7-2-9(6-19-7)12(16)15-11-4-8(13(17)18)3-10(14)5-11/h3-5,7,9H,2,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-bromo-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid?
3-bromo-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid has a molecular weight of 328.16 g/mol, XLogP of 2.51, 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-methyloxolane-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 114824546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).