2-[(1R)-1-amino-2-hydroxyethyl]-5-bromobenzoic acid

C9H10BrNO3 — CID 66515307

IUPAC2-[(1R)-1-amino-2-hydroxyethyl]-5-bromobenzoic acid
SMILESN[C@@H](CO)c1ccc(Br)cc1C(=O)O
InChIInChI=1S/C9H10BrNO3/c10-5-1-2-6(8(11)4-12)7(3-5)9(13)14/h1-3,8,12H,4,11H2,(H,13,14)/t8-/m0/s1
InChIKeyWFBLVRQEXNULGX-QMMMGPOBSA-N
MW260.09 g/mol
LogP1.14
Rot. Bonds3

About 2-[(1R)-1-amino-2-hydroxyethyl]-5-bromobenzoic acid

2-[(1R)-1-amino-2-hydroxyethyl]-5-bromobenzoic acid (PubChem CID 66515307) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2-hydroxyethyl]-5-bromobenzoic acid.

Molecular Properties

Compound Name2-[(1R)-1-amino-2-hydroxyethyl]-5-bromobenzoic acid
PubChem CID66515307
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Name2-[(1R)-1-amino-2-hydroxyethyl]-5-bromobenzoic acid
SMILESN[C@@H](CO)c1ccc(Br)cc1C(=O)O
InChIInChI=1S/C9H10BrNO3/c10-5-1-2-6(8(11)4-12)7(3-5)9(13)14/h1-3,8,12H,4,11H2,(H,13,14)/t8-/m0/s1
InChIKeyWFBLVRQEXNULGX-QMMMGPOBSA-N
XLogP1.14
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid
CID 55274516
2-[(1S)-1-amino-2-hydroxyethyl]-5-iodobenzoic acid
CID 66516246
2-amino-2-(4-bromo-2-fluorophenyl)ethanol
CID 61056024
2-amino-2-(4-bromo-2-methylphenyl)ethanol;hydrochloride
CID 138109643
2-amino-2-(4-bromo-2-chlorophenyl)ethanol;hydrochloride
CID 155888152
4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid
CID 66517521
2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid
CID 66516475
(2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol
CID 66515400
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549
bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264
(2S)-2-amino-2-(4-bromo-2-methoxyphenyl)ethanol
CID 66515456
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)ethanol
CID 66515416

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2-hydroxyethyl]-5-bromobenzoic acid?
The IUPAC name of 2-[(1R)-1-amino-2-hydroxyethyl]-5-bromobenzoic acid (CID 66515307) is 2-[(1R)-1-amino-2-hydroxyethyl]-5-bromobenzoic acid.
What is the SMILES notation for 2-[(1R)-1-amino-2-hydroxyethyl]-5-bromobenzoic acid?
The canonical SMILES for 2-[(1R)-1-amino-2-hydroxyethyl]-5-bromobenzoic acid is N[C@@H](CO)c1ccc(Br)cc1C(=O)O.
What is the InChIKey of 2-[(1R)-1-amino-2-hydroxyethyl]-5-bromobenzoic acid?
The InChIKey is WFBLVRQEXNULGX-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10BrNO3/c10-5-1-2-6(8(11)4-12)7(3-5)9(13)14/h1-3,8,12H,4,11H2,(H,13,14)/t8-/m0/s1.
What are the key properties of 2-[(1R)-1-amino-2-hydroxyethyl]-5-bromobenzoic acid?
2-[(1R)-1-amino-2-hydroxyethyl]-5-bromobenzoic acid has a molecular weight of 260.09 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2-hydroxyethyl]-5-bromobenzoic acid is sourced from PubChem (CID 66515307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).