2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid

C11H14BrNO4 — CID 171882394

IUPAC2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid
SMILESNCCC(O)C(O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H14BrNO4/c12-6-1-2-7(11(16)17)8(5-6)10(15)9(14)3-4-13/h1-2,5,9-10,14-15H,3-4,13H2,(H,16,17)
InChIKeyMCDSTEXOGMOOFW-UHFFFAOYSA-N
MW304.14 g/mol
LogP0.89
Rot. Bonds5

About 2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid

2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid (PubChem CID 171882394) has the molecular formula C11H14BrNO4 and a molecular weight of 304.14 g/mol. Its IUPAC name is 2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid.

Molecular Properties

Compound Name2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid
PubChem CID171882394
Molecular FormulaC11H14BrNO4
Molecular Weight304.14 g/mol
Exact Mass303.01
IUPAC Name2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid
SMILESNCCC(O)C(O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H14BrNO4/c12-6-1-2-7(11(16)17)8(5-6)10(15)9(14)3-4-13/h1-2,5,9-10,14-15H,3-4,13H2,(H,16,17)
InChIKeyMCDSTEXOGMOOFW-UHFFFAOYSA-N
XLogP0.89
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881130
2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
CID 171881539
2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171881871
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708
2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881717
4-amino-1-(4-bromo-2-methoxyphenyl)butane-1,2-diol
CID 171882378
2-(1,2,4-trihydroxybutyl)terephthalic acid
CID 171873150
2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid
CID 171881931
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
2-(4-amino-1,2-dihydroxybutyl)benzamide
CID 171882384
4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid
CID 171862312
5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872580

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid?
The IUPAC name of 2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid (CID 171882394) is 2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid.
What is the SMILES notation for 2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid?
The canonical SMILES for 2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid is NCCC(O)C(O)c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid?
The InChIKey is MCDSTEXOGMOOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4/c12-6-1-2-7(11(16)17)8(5-6)10(15)9(14)3-4-13/h1-2,5,9-10,14-15H,3-4,13H2,(H,16,17).
What are the key properties of 2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid?
2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid has a molecular weight of 304.14 g/mol, XLogP of 0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid is sourced from PubChem (CID 171882394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).