2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid

C11H10BrNO6 — CID 118813949

IUPAC2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid
SMILESO=C(CCBr)c1cccc([N+](=O)[O-])c1C(O)C(=O)O
InChIInChI=1S/C11H10BrNO6/c12-5-4-8(14)6-2-1-3-7(13(18)19)9(6)10(15)11(16)17/h1-3,10,15H,4-5H2,(H,16,17)
InChIKeyYEECFWZTTDZIIF-UHFFFAOYSA-N
MW332.11 g/mol
LogP1.68
Rot. Bonds6

About 2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid

2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid (PubChem CID 118813949) has the molecular formula C11H10BrNO6 and a molecular weight of 332.11 g/mol. Its IUPAC name is 2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid
PubChem CID118813949
Molecular FormulaC11H10BrNO6
Molecular Weight332.11 g/mol
Exact Mass330.97
IUPAC Name2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid
SMILESO=C(CCBr)c1cccc([N+](=O)[O-])c1C(O)C(=O)O
InChIInChI=1S/C11H10BrNO6/c12-5-4-8(14)6-2-1-3-7(13(18)19)9(6)10(15)11(16)17/h1-3,10,15H,4-5H2,(H,16,17)
InChIKeyYEECFWZTTDZIIF-UHFFFAOYSA-N
XLogP1.68
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.11
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(2-bromo-3-nitrophenyl)propan-1-one
CID 134624463
3-bromo-1-(2-iodo-3-nitrophenyl)propan-1-one
CID 134624609
3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624857
2-[2-(1-bromo-2-oxopropyl)-6-nitrophenyl]-2-hydroxyacetic acid
CID 135740981
3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one
CID 134624762
2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
CID 118992549
3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one
CID 134624903
3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134624666
2-(3-fluoro-2-methyl-6-nitrophenyl)-2-hydroxyacetic acid
CID 131557302
3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134625020
2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid
CID 171875006
1-(2-methyl-3-nitrophenyl)butan-1-one
CID 83969052

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid (CID 118813949) is 2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid is O=C(CCBr)c1cccc([N+](=O)[O-])c1C(O)C(=O)O.
What is the InChIKey of 2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid?
The InChIKey is YEECFWZTTDZIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO6/c12-5-4-8(14)6-2-1-3-7(13(18)19)9(6)10(15)11(16)17/h1-3,10,15H,4-5H2,(H,16,17).
What are the key properties of 2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid?
2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid has a molecular weight of 332.11 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118813949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).