4-bromo-2-[[4-(methylamino)oxolane-3-carbonyl]amino]benzoic acid

C13H15BrN2O4 — CID 66265243

IUPAC4-bromo-2-[[4-(methylamino)oxolane-3-carbonyl]amino]benzoic acid
SMILESCNC1COCC1C(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H15BrN2O4/c1-15-11-6-20-5-9(11)12(17)16-10-4-7(14)2-3-8(10)13(18)19/h2-4,9,11,15H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyFQFBVZSUUMESHR-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.32
Rot. Bonds4

About 4-bromo-2-[[4-(methylamino)oxolane-3-carbonyl]amino]benzoic acid

4-bromo-2-[[4-(methylamino)oxolane-3-carbonyl]amino]benzoic acid (PubChem CID 66265243) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 4-bromo-2-[[4-(methylamino)oxolane-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[[4-(methylamino)oxolane-3-carbonyl]amino]benzoic acid
PubChem CID66265243
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name4-bromo-2-[[4-(methylamino)oxolane-3-carbonyl]amino]benzoic acid
SMILESCNC1COCC1C(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H15BrN2O4/c1-15-11-6-20-5-9(11)12(17)16-10-4-7(14)2-3-8(10)13(18)19/h2-4,9,11,15H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyFQFBVZSUUMESHR-UHFFFAOYSA-N
XLogP1.32
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-2-cyanophenyl)-4-(methylamino)oxolane-3-carboxamide
CID 82708526
2,4-difluoro-5-[[4-(methylamino)oxolane-3-carbonyl]amino]benzoic acid
CID 66265190
4-methoxy-3-[[4-(methylamino)oxolane-3-carbonyl]amino]benzoic acid
CID 66266071
N-(3-bromo-4-methylphenyl)-4-(methylamino)oxolane-3-carboxamide
CID 66265081
4-bromo-2-(methylamino)benzoic acid
CID 13384102
4-amino-N-(5-bromo-2-methylphenyl)oxolane-3-carboxamide
CID 66238442
N-(2-methoxy-5-methylphenyl)-4-(methylamino)oxolane-3-carboxamide
CID 66265957
N-(4-bromo-2-ethylphenyl)-4-(propylamino)oxolane-3-carboxamide
CID 81287725
N-(3-chloro-4-methylphenyl)-4-(methylamino)oxolane-3-carboxamide
CID 66267529
2-[(4-aminooxolane-3-carbonyl)amino]-4-chlorobenzoic acid
CID 66237669
N-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-(methylamino)oxolane-3-carboxamide
CID 81198677
4-(methylamino)-N-(2-methyl-5-methylsulfonylphenyl)oxolane-3-carboxamide
CID 66267561

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(methylamino)oxolane-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-bromo-2-[[4-(methylamino)oxolane-3-carbonyl]amino]benzoic acid (CID 66265243) is 4-bromo-2-[[4-(methylamino)oxolane-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[[4-(methylamino)oxolane-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[[4-(methylamino)oxolane-3-carbonyl]amino]benzoic acid is CNC1COCC1C(=O)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[[4-(methylamino)oxolane-3-carbonyl]amino]benzoic acid?
The InChIKey is FQFBVZSUUMESHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-15-11-6-20-5-9(11)12(17)16-10-4-7(14)2-3-8(10)13(18)19/h2-4,9,11,15H,5-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-bromo-2-[[4-(methylamino)oxolane-3-carbonyl]amino]benzoic acid?
4-bromo-2-[[4-(methylamino)oxolane-3-carbonyl]amino]benzoic acid has a molecular weight of 343.18 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-(methylamino)oxolane-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 66265243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).