4-bromo-2-(oxolan-3-ylamino)benzoic acid

C11H12BrNO3 — CID 114907458

IUPAC4-bromo-2-(oxolan-3-ylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1NC1CCOC1
InChIInChI=1S/C11H12BrNO3/c12-7-1-2-9(11(14)15)10(5-7)13-8-3-4-16-6-8/h1-2,5,8,13H,3-4,6H2,(H,14,15)
InChIKeyOVIPRTSGIZJQSK-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.35
Rot. Bonds3

About 4-bromo-2-(oxolan-3-ylamino)benzoic acid

4-bromo-2-(oxolan-3-ylamino)benzoic acid (PubChem CID 114907458) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 4-bromo-2-(oxolan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(oxolan-3-ylamino)benzoic acid
PubChem CID114907458
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name4-bromo-2-(oxolan-3-ylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1NC1CCOC1
InChIInChI=1S/C11H12BrNO3/c12-7-1-2-9(11(14)15)10(5-7)13-8-3-4-16-6-8/h1-2,5,8,13H,3-4,6H2,(H,14,15)
InChIKeyOVIPRTSGIZJQSK-UHFFFAOYSA-N
XLogP2.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(oxolan-3-ylamino)benzoic acid
CID 80716241
N-(2,5-dibromophenyl)oxolan-3-amine
CID 63335357
2-methyl-4-(oxolan-3-ylamino)benzoic acid
CID 81281891
2-chloro-4-(oxolan-3-ylamino)benzoic acid
CID 80715849
4-bromo-2-[(3-methylsulfanylcyclopentyl)amino]benzoic acid
CID 114124329
4-bromo-2-fluoro-N-(oxolan-3-yl)benzamide
CID 80713377
4-bromo-2-[(2-methylcyclopropyl)amino]benzoic acid
CID 114907267
4-bromo-2-(2-cyclopropylethylamino)benzoic acid
CID 114907421
4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid
CID 114907423
4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid
CID 80713505
3-bromo-4-(oxan-3-ylamino)benzoic acid
CID 82801534
4-bromo-2-(methylamino)benzoic acid
CID 13384102

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(oxolan-3-ylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(oxolan-3-ylamino)benzoic acid (CID 114907458) is 4-bromo-2-(oxolan-3-ylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(oxolan-3-ylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(oxolan-3-ylamino)benzoic acid is O=C(O)c1ccc(Br)cc1NC1CCOC1.
What is the InChIKey of 4-bromo-2-(oxolan-3-ylamino)benzoic acid?
The InChIKey is OVIPRTSGIZJQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c12-7-1-2-9(11(14)15)10(5-7)13-8-3-4-16-6-8/h1-2,5,8,13H,3-4,6H2,(H,14,15).
What are the key properties of 4-bromo-2-(oxolan-3-ylamino)benzoic acid?
4-bromo-2-(oxolan-3-ylamino)benzoic acid has a molecular weight of 286.12 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(oxolan-3-ylamino)benzoic acid is sourced from PubChem (CID 114907458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).