3-(3-bromo-4-chloroanilino)propane-1,2-diol

C9H11BrClNO2 — CID 82850538

IUPAC3-(3-bromo-4-chloroanilino)propane-1,2-diol
SMILESOCC(O)CNc1ccc(Cl)c(Br)c1
InChIInChI=1S/C9H11BrClNO2/c10-8-3-6(1-2-9(8)11)12-4-7(14)5-13/h1-3,7,12-14H,4-5H2
InChIKeyGJONCKFBQRHXLW-UHFFFAOYSA-N
MW280.55 g/mol
LogP1.87
Rot. Bonds4

About 3-(3-bromo-4-chloroanilino)propane-1,2-diol

3-(3-bromo-4-chloroanilino)propane-1,2-diol (PubChem CID 82850538) has the molecular formula C9H11BrClNO2 and a molecular weight of 280.55 g/mol. Its IUPAC name is 3-(3-bromo-4-chloroanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(3-bromo-4-chloroanilino)propane-1,2-diol
PubChem CID82850538
Molecular FormulaC9H11BrClNO2
Molecular Weight280.55 g/mol
Exact Mass278.97
IUPAC Name3-(3-bromo-4-chloroanilino)propane-1,2-diol
SMILESOCC(O)CNc1ccc(Cl)c(Br)c1
InChIInChI=1S/C9H11BrClNO2/c10-8-3-6(1-2-9(8)11)12-4-7(14)5-13/h1-3,7,12-14H,4-5H2
InChIKeyGJONCKFBQRHXLW-UHFFFAOYSA-N
XLogP1.87
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.55
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(4-bromo-3-methylanilino)propane-1,2-diol
CID 70935022
1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106990160
3-(4-chloroanilino)propane-1,2-diol
CID 76891534
3-(3-bromo-5-chloro-4-methoxyanilino)propane-1,2-diol
CID 168597233
2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid
CID 168597373
2-chloro-5-(2,3-dihydroxypropylamino)-N,N-dimethylbenzamide
CID 168593187
3-(3,4-dimethylanilino)propane-1,2-diol
CID 76891516
3-[4-(3,5-dichlorophenyl)anilino]propane-1,2-diol
CID 168593759
3-(2-bromo-4,6-dichloroanilino)propane-1,2-diol
CID 168593328
3-bromo-4-chloro-N-ethylaniline;hydrochloride
CID 68626677
3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
CID 168595682
3-(3-methylanilino)propane-1,2-diol
CID 3016394

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-chloroanilino)propane-1,2-diol?
The IUPAC name of 3-(3-bromo-4-chloroanilino)propane-1,2-diol (CID 82850538) is 3-(3-bromo-4-chloroanilino)propane-1,2-diol.
What is the SMILES notation for 3-(3-bromo-4-chloroanilino)propane-1,2-diol?
The canonical SMILES for 3-(3-bromo-4-chloroanilino)propane-1,2-diol is OCC(O)CNc1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-chloroanilino)propane-1,2-diol?
The InChIKey is GJONCKFBQRHXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNO2/c10-8-3-6(1-2-9(8)11)12-4-7(14)5-13/h1-3,7,12-14H,4-5H2.
What are the key properties of 3-(3-bromo-4-chloroanilino)propane-1,2-diol?
3-(3-bromo-4-chloroanilino)propane-1,2-diol has a molecular weight of 280.55 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-chloroanilino)propane-1,2-diol is sourced from PubChem (CID 82850538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).