4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid

C11H14BrNO5 — CID 114009475

IUPAC4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1NC(CO)(CO)CO
InChIInChI=1S/C11H14BrNO5/c12-7-1-2-8(10(17)18)9(3-7)13-11(4-14,5-15)6-16/h1-3,13-16H,4-6H2,(H,17,18)
InChIKeyOUQMBMVKXXGBBK-UHFFFAOYSA-N
MW320.14 g/mol
LogP0.27
Rot. Bonds6

About 4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid

4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid (PubChem CID 114009475) has the molecular formula C11H14BrNO5 and a molecular weight of 320.14 g/mol. Its IUPAC name is 4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid
PubChem CID114009475
Molecular FormulaC11H14BrNO5
Molecular Weight320.14 g/mol
Exact Mass319.01
IUPAC Name4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1NC(CO)(CO)CO
InChIInChI=1S/C11H14BrNO5/c12-7-1-2-8(10(17)18)9(3-7)13-11(4-14,5-15)6-16/h1-3,13-16H,4-6H2,(H,17,18)
InChIKeyOUQMBMVKXXGBBK-UHFFFAOYSA-N
XLogP0.27
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 50.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 13384102
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CID 13257846
4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 114907469
4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid
CID 114907304
4-bromo-2-(2-cyclopropylethylamino)benzoic acid
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4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 61207874
4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 114907470
4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 114907382
4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid
CID 61160936
4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
CID 56648168
2-(2-aminopropylamino)-4-bromobenzoic acid
CID 70654767

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid?
The IUPAC name of 4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid (CID 114009475) is 4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid is O=C(O)c1ccc(Br)cc1NC(CO)(CO)CO.
What is the InChIKey of 4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid?
The InChIKey is OUQMBMVKXXGBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO5/c12-7-1-2-8(10(17)18)9(3-7)13-11(4-14,5-15)6-16/h1-3,13-16H,4-6H2,(H,17,18).
What are the key properties of 4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid?
4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid has a molecular weight of 320.14 g/mol, XLogP of 0.27, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid is sourced from PubChem (CID 114009475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).