2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid

C10H12BrNO4 — CID 168597373

IUPAC2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid
SMILESO=C(O)c1cc(NCC(O)CO)ccc1Br
InChIInChI=1S/C10H12BrNO4/c11-9-2-1-6(3-8(9)10(15)16)12-4-7(14)5-13/h1-3,7,12-14H,4-5H2,(H,15,16)
InChIKeyNVLXNRZVSJTLOG-UHFFFAOYSA-N
MW290.11 g/mol
LogP0.91
Rot. Bonds5

About 2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid

2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid (PubChem CID 168597373) has the molecular formula C10H12BrNO4 and a molecular weight of 290.11 g/mol. Its IUPAC name is 2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid
PubChem CID168597373
Molecular FormulaC10H12BrNO4
Molecular Weight290.11 g/mol
Exact Mass288.99
IUPAC Name2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid
SMILESO=C(O)c1cc(NCC(O)CO)ccc1Br
InChIInChI=1S/C10H12BrNO4/c11-9-2-1-6(3-8(9)10(15)16)12-4-7(14)5-13/h1-3,7,12-14H,4-5H2,(H,15,16)
InChIKeyNVLXNRZVSJTLOG-UHFFFAOYSA-N
XLogP0.91
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydroxypropylamino)phthalic acid
CID 168596094
5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
CID 168594042
(2R)-3-(4-bromo-3-methylanilino)propane-1,2-diol
CID 70935022
5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid
CID 168594404
3-(3-bromo-4-chloroanilino)propane-1,2-diol
CID 82850538
5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid
CID 168595086
2-bromo-5-(2-carboxypropan-2-ylamino)benzoic acid
CID 121392515
5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid
CID 168636677
2-chloro-5-(2,3-dihydroxypropylamino)-N,N-dimethylbenzamide
CID 168593187
2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid
CID 82095820
5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid
CID 168596370
3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
CID 168593535

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid (CID 168597373) is 2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid is O=C(O)c1cc(NCC(O)CO)ccc1Br.
What is the InChIKey of 2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid?
The InChIKey is NVLXNRZVSJTLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4/c11-9-2-1-6(3-8(9)10(15)16)12-4-7(14)5-13/h1-3,7,12-14H,4-5H2,(H,15,16).
What are the key properties of 2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid?
2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid has a molecular weight of 290.11 g/mol, XLogP of 0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid is sourced from PubChem (CID 168597373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).