3-amino-2-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid

C9H9BrN2O5 — CID 117490171

IUPAC3-amino-2-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid
SMILESNCC(C(=O)O)c1cc(Br)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9BrN2O5/c10-6-1-4(5(3-11)9(14)15)2-7(8(6)13)12(16)17/h1-2,5,13H,3,11H2,(H,14,15)
InChIKeyRXDVAJKCUCJUBR-UHFFFAOYSA-N
MW305.08 g/mol
LogP1.19
Rot. Bonds4

About 3-amino-2-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid

3-amino-2-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid (PubChem CID 117490171) has the molecular formula C9H9BrN2O5 and a molecular weight of 305.08 g/mol. Its IUPAC name is 3-amino-2-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid
PubChem CID117490171
Molecular FormulaC9H9BrN2O5
Molecular Weight305.08 g/mol
Exact Mass303.97
IUPAC Name3-amino-2-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid
SMILESNCC(C(=O)O)c1cc(Br)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9BrN2O5/c10-6-1-4(5(3-11)9(14)15)2-7(8(6)13)12(16)17/h1-2,5,13H,3,11H2,(H,14,15)
InChIKeyRXDVAJKCUCJUBR-UHFFFAOYSA-N
XLogP1.19
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.08
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid
CID 170692685
2-bromo-4-(1-hydroxypropan-2-yl)-6-nitrophenol
CID 117441544
4-(2-amino-2-methylpropyl)-2-bromo-6-nitrophenol
CID 117466873
5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171219875
4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
CID 171214744
3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid
CID 117486261
3-bromo-4-hydroxy-5-nitrobenzaldehyde
CID 1494378
3-amino-2-(2-hydroxy-5-nitrophenyl)propanoic acid
CID 117324797
2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid
CID 19389246
2-bromo-4-tert-butyl-6-nitrophenol acetate
CID 170453400
2-bromo-4,6-dinitrobenzene-1,3-diol
CID 18958398
4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid?
The IUPAC name of 3-amino-2-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid (CID 117490171) is 3-amino-2-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid is NCC(C(=O)O)c1cc(Br)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-2-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid?
The InChIKey is RXDVAJKCUCJUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O5/c10-6-1-4(5(3-11)9(14)15)2-7(8(6)13)12(16)17/h1-2,5,13H,3,11H2,(H,14,15).
What are the key properties of 3-amino-2-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid?
3-amino-2-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid has a molecular weight of 305.08 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid is sourced from PubChem (CID 117490171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).