2,3-dihydroxypropyl 5-amino-2-bromobenzoate

C10H12BrNO4 — CID 82850096

IUPAC2,3-dihydroxypropyl 5-amino-2-bromobenzoate
SMILESNc1ccc(Br)c(C(=O)OCC(O)CO)c1
InChIInChI=1S/C10H12BrNO4/c11-9-2-1-6(12)3-8(9)10(15)16-5-7(14)4-13/h1-3,7,13-14H,4-5,12H2
InChIKeyZSKZOFQTXJVWKP-UHFFFAOYSA-N
MW290.11 g/mol
LogP0.54
Rot. Bonds4

About 2,3-dihydroxypropyl 5-amino-2-bromobenzoate

2,3-dihydroxypropyl 5-amino-2-bromobenzoate (PubChem CID 82850096) has the molecular formula C10H12BrNO4 and a molecular weight of 290.11 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 5-amino-2-bromobenzoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 5-amino-2-bromobenzoate
PubChem CID82850096
Molecular FormulaC10H12BrNO4
Molecular Weight290.11 g/mol
Exact Mass288.99
IUPAC Name2,3-dihydroxypropyl 5-amino-2-bromobenzoate
SMILESNc1ccc(Br)c(C(=O)OCC(O)CO)c1
InChIInChI=1S/C10H12BrNO4/c11-9-2-1-6(12)3-8(9)10(15)16-5-7(14)4-13/h1-3,7,13-14H,4-5,12H2
InChIKeyZSKZOFQTXJVWKP-UHFFFAOYSA-N
XLogP0.54
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl 5-amino-2-fluorobenzoate
CID 82850980
3-(5-amino-2-bromophenoxy)propane-1,2-diol
CID 103008699
2-ethylhexyl 5-amino-2-bromobenzoate
CID 63446887
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate
CID 101131908
2-propoxyethyl 5-amino-2-bromobenzoate
CID 63686907
(3-bromo-2,6-difluorophenyl)methyl 5-amino-2-bromobenzoate
CID 106269657
2,3-dihydroxypropyl 2-amino-3-methylbenzoate
CID 82850226
(5-methyloxolan-2-yl)methyl 5-amino-2-bromobenzoate
CID 103137017
5-amino-2-bromo-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 107211516
1-(5-amino-2-bromophenyl)-2-propan-2-yloxyethanone
CID 116602793
5-amino-2-bromo-N-(2,3-dimethoxypropyl)benzamide
CID 114098924
5-amino-2-bromo-N-[(2R)-2-hydroxypropyl]benzamide
CID 107211065

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 5-amino-2-bromobenzoate?
The IUPAC name of 2,3-dihydroxypropyl 5-amino-2-bromobenzoate (CID 82850096) is 2,3-dihydroxypropyl 5-amino-2-bromobenzoate.
What is the SMILES notation for 2,3-dihydroxypropyl 5-amino-2-bromobenzoate?
The canonical SMILES for 2,3-dihydroxypropyl 5-amino-2-bromobenzoate is Nc1ccc(Br)c(C(=O)OCC(O)CO)c1.
What is the InChIKey of 2,3-dihydroxypropyl 5-amino-2-bromobenzoate?
The InChIKey is ZSKZOFQTXJVWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4/c11-9-2-1-6(12)3-8(9)10(15)16-5-7(14)4-13/h1-3,7,13-14H,4-5,12H2.
What are the key properties of 2,3-dihydroxypropyl 5-amino-2-bromobenzoate?
2,3-dihydroxypropyl 5-amino-2-bromobenzoate has a molecular weight of 290.11 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 5-amino-2-bromobenzoate is sourced from PubChem (CID 82850096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).