3-bromo-3-quinolin-2-ylpropanoic acid

C12H10BrNO2 — CID 154268355

IUPAC3-bromo-3-quinolin-2-ylpropanoic acid
SMILESO=C(O)CC(Br)c1ccc2ccccc2n1
InChIInChI=1S/C12H10BrNO2/c13-9(7-12(15)16)11-6-5-8-3-1-2-4-10(8)14-11/h1-6,9H,7H2,(H,15,16)
InChIKeyUBUVGOYLZXJLDU-UHFFFAOYSA-N
MW280.12 g/mol
LogP3.15
Rot. Bonds3

About 3-bromo-3-quinolin-2-ylpropanoic acid

3-bromo-3-quinolin-2-ylpropanoic acid (PubChem CID 154268355) has the molecular formula C12H10BrNO2 and a molecular weight of 280.12 g/mol. Its IUPAC name is 3-bromo-3-quinolin-2-ylpropanoic acid.

Molecular Properties

Compound Name3-bromo-3-quinolin-2-ylpropanoic acid
PubChem CID154268355
Molecular FormulaC12H10BrNO2
Molecular Weight280.12 g/mol
Exact Mass278.99
IUPAC Name3-bromo-3-quinolin-2-ylpropanoic acid
SMILESO=C(O)CC(Br)c1ccc2ccccc2n1
InChIInChI=1S/C12H10BrNO2/c13-9(7-12(15)16)11-6-5-8-3-1-2-4-10(8)14-11/h1-6,9H,7H2,(H,15,16)
InChIKeyUBUVGOYLZXJLDU-UHFFFAOYSA-N
XLogP3.15
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-formamido-3-quinolin-2-ylpropanoic acid
CID 64956181
ethyl 3-amino-3-quinolin-2-ylpropanoate
CID 64955956
ethyl 3-hydroxy-3-quinolin-2-ylpropanoate
CID 59168927
amino(quinolin-2-yl)methanol
CID 154237779
2-quinolin-2-ylacetic acid;hydrate
CID 141421012
(1S)-2-amino-1-quinolin-2-ylethanol
CID 96808696
3-quinolin-2-ylsulfanylpropanoic acid
CID 661670
methyl (2R)-2-amino-2-quinolin-2-ylacetate
CID 131435940
(3S)-3-amino-3-quinolin-2-ylpropan-1-ol
CID 96860354
methyl 2-quinolin-2-ylhexanoate
CID 116645151
3-[(quinolin-2-ylamino)methyl]pentanoic acid
CID 81067138
S-(2,3-dihydroxy-3-quinolin-2-ylpropyl) ethanethioate
CID 170822150

Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-quinolin-2-ylpropanoic acid?
The IUPAC name of 3-bromo-3-quinolin-2-ylpropanoic acid (CID 154268355) is 3-bromo-3-quinolin-2-ylpropanoic acid.
What is the SMILES notation for 3-bromo-3-quinolin-2-ylpropanoic acid?
The canonical SMILES for 3-bromo-3-quinolin-2-ylpropanoic acid is O=C(O)CC(Br)c1ccc2ccccc2n1.
What is the InChIKey of 3-bromo-3-quinolin-2-ylpropanoic acid?
The InChIKey is UBUVGOYLZXJLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2/c13-9(7-12(15)16)11-6-5-8-3-1-2-4-10(8)14-11/h1-6,9H,7H2,(H,15,16).
What are the key properties of 3-bromo-3-quinolin-2-ylpropanoic acid?
3-bromo-3-quinolin-2-ylpropanoic acid has a molecular weight of 280.12 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-quinolin-2-ylpropanoic acid is sourced from PubChem (CID 154268355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).