2-chloro-3-quinolin-3-yloxypropanoic acid

C12H10ClNO3 — CID 107387997

IUPAC2-chloro-3-quinolin-3-yloxypropanoic acid
SMILESO=C(O)C(Cl)COc1cnc2ccccc2c1
InChIInChI=1S/C12H10ClNO3/c13-10(12(15)16)7-17-9-5-8-3-1-2-4-11(8)14-6-9/h1-6,10H,7H2,(H,15,16)
InChIKeyXWNZGWWNZFHTAI-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.31
Rot. Bonds4

About 2-chloro-3-quinolin-3-yloxypropanoic acid

2-chloro-3-quinolin-3-yloxypropanoic acid (PubChem CID 107387997) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is 2-chloro-3-quinolin-3-yloxypropanoic acid.

Molecular Properties

Compound Name2-chloro-3-quinolin-3-yloxypropanoic acid
PubChem CID107387997
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name2-chloro-3-quinolin-3-yloxypropanoic acid
SMILESO=C(O)C(Cl)COc1cnc2ccccc2c1
InChIInChI=1S/C12H10ClNO3/c13-10(12(15)16)7-17-9-5-8-3-1-2-4-11(8)14-6-9/h1-6,10H,7H2,(H,15,16)
InChIKeyXWNZGWWNZFHTAI-UHFFFAOYSA-N
XLogP2.31
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-Acetoxyquinoline
CID 75777
8-Ethoxyquinoline
CID 73781
1,2-Propanediol, 3-(8-quinolyloxy)-
CID 91869
2-(Quinolin-8-yloxy)acetic acid
CID 220785
6-Methoxy-3-quinolinyl acetate
CID 867308
8-Quinolinyl 2-butenoate hydrochloride
CID 5876632
8-Propoxyquinoline
CID 461356
8-(Pentyloxy)quinoline
CID 461358
Quinoline, 8-ethoxy-, hydrochloride
CID 3061132
2-(Quinolin-8-yloxy)propanoic acid
CID 2893515
quinolin-8-yl (2E,4E)-hexa-2,4-dienoate
CID 44443284
3-Phenoxyquinoline
CID 53320496

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-quinolin-3-yloxypropanoic acid?
The IUPAC name of 2-chloro-3-quinolin-3-yloxypropanoic acid (CID 107387997) is 2-chloro-3-quinolin-3-yloxypropanoic acid.
What is the SMILES notation for 2-chloro-3-quinolin-3-yloxypropanoic acid?
The canonical SMILES for 2-chloro-3-quinolin-3-yloxypropanoic acid is O=C(O)C(Cl)COc1cnc2ccccc2c1.
What is the InChIKey of 2-chloro-3-quinolin-3-yloxypropanoic acid?
The InChIKey is XWNZGWWNZFHTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c13-10(12(15)16)7-17-9-5-8-3-1-2-4-11(8)14-6-9/h1-6,10H,7H2,(H,15,16).
What are the key properties of 2-chloro-3-quinolin-3-yloxypropanoic acid?
2-chloro-3-quinolin-3-yloxypropanoic acid has a molecular weight of 251.67 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-quinolin-3-yloxypropanoic acid is sourced from PubChem (CID 107387997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).