1-(2-bromoquinolin-4-yl)oxycyclobutane-1-carboxylic acid

C14H12BrNO3 — CID 142191920

IUPAC1-(2-bromoquinolin-4-yl)oxycyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Oc2cc(Br)nc3ccccc23)CCC1
InChIInChI=1S/C14H12BrNO3/c15-12-8-11(9-4-1-2-5-10(9)16-12)19-14(13(17)18)6-3-7-14/h1-2,4-5,8H,3,6-7H2,(H,17,18)
InChIKeyZMKPSCADEYPPOF-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.38
Rot. Bonds3

About 1-(2-bromoquinolin-4-yl)oxycyclobutane-1-carboxylic acid

1-(2-bromoquinolin-4-yl)oxycyclobutane-1-carboxylic acid (PubChem CID 142191920) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 1-(2-bromoquinolin-4-yl)oxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromoquinolin-4-yl)oxycyclobutane-1-carboxylic acid
PubChem CID142191920
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name1-(2-bromoquinolin-4-yl)oxycyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Oc2cc(Br)nc3ccccc23)CCC1
InChIInChI=1S/C14H12BrNO3/c15-12-8-11(9-4-1-2-5-10(9)16-12)19-14(13(17)18)6-3-7-14/h1-2,4-5,8H,3,6-7H2,(H,17,18)
InChIKeyZMKPSCADEYPPOF-UHFFFAOYSA-N
XLogP3.38
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2-methylquinolin-4-yl)oxycyclobutane-1-carboxylate
CID 142191912
ethyl 1-(2-chloroquinolin-4-yl)oxycyclobutane-1-carboxylate
CID 142191897
1-(2-bromophenoxy)cyclopropane-1-carboxylic acid
CID 130480790
2,4-dibromoquinoline
CID 824608
2-bromo-4-ethoxyquinoline
CID 824618
1-(2-methoxyphenoxy)cyclopentane-1-carboxylic acid
CID 82129517
methyl 2-(2-bromoquinolin-4-yl)acetate
CID 90316081
1-(2-ethoxyphenoxy)cyclopentane-1-carboxylic acid
CID 82131439
1-[(6-bromo-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid
CID 101461853
2-bromo-4-nitrosoquinoline
CID 88919783
1-[(4-chloroquinoline-2-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81165272
2-bromo-N-(1-methoxy-1λ3-iodinan-4-yl)quinoline-4-carboxamide
CID 172628239

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoquinolin-4-yl)oxycyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-bromoquinolin-4-yl)oxycyclobutane-1-carboxylic acid (CID 142191920) is 1-(2-bromoquinolin-4-yl)oxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-bromoquinolin-4-yl)oxycyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-bromoquinolin-4-yl)oxycyclobutane-1-carboxylic acid is O=C(O)C1(Oc2cc(Br)nc3ccccc23)CCC1.
What is the InChIKey of 1-(2-bromoquinolin-4-yl)oxycyclobutane-1-carboxylic acid?
The InChIKey is ZMKPSCADEYPPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c15-12-8-11(9-4-1-2-5-10(9)16-12)19-14(13(17)18)6-3-7-14/h1-2,4-5,8H,3,6-7H2,(H,17,18).
What are the key properties of 1-(2-bromoquinolin-4-yl)oxycyclobutane-1-carboxylic acid?
1-(2-bromoquinolin-4-yl)oxycyclobutane-1-carboxylic acid has a molecular weight of 322.16 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoquinolin-4-yl)oxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 142191920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).