(2-chloroquinolin-5-yl) 2,2-dimethylpropanoate

C14H14ClNO2 — CID 142729394

IUPAC(2-chloroquinolin-5-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cccc2nc(Cl)ccc12
InChIInChI=1S/C14H14ClNO2/c1-14(2,3)13(17)18-11-6-4-5-10-9(11)7-8-12(15)16-10/h4-8H,1-3H3
InChIKeyQFUAMXQBLHGAIB-UHFFFAOYSA-N
MW263.72 g/mol
LogP3.84
Rot. Bonds1

About (2-chloroquinolin-5-yl) 2,2-dimethylpropanoate

(2-chloroquinolin-5-yl) 2,2-dimethylpropanoate (PubChem CID 142729394) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is (2-chloroquinolin-5-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-chloroquinolin-5-yl) 2,2-dimethylpropanoate
PubChem CID142729394
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name(2-chloroquinolin-5-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cccc2nc(Cl)ccc12
InChIInChI=1S/C14H14ClNO2/c1-14(2,3)13(17)18-11-6-4-5-10-9(11)7-8-12(15)16-10/h4-8H,1-3H3
InChIKeyQFUAMXQBLHGAIB-UHFFFAOYSA-N
XLogP3.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid
CID 67574318
[5-(2,2-dimethylpropanoylperoxy)naphthalen-1-yl] 2,2-dimethylpropanoate
CID 89353927
2-chloro-5-ethylquinoline;ethane
CID 143687373
2,5-dichloroquinoline
CID 676552
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate
CID 89353926
(2-chloroquinolin-5-yl)-trimethylsilane
CID 119084079
2-chloroquinoline-5-sulfonamide
CID 154295379
(2,4-dichloronaphthalen-1-yl) 2,2-dimethylpropanoate
CID 91734569
2-chloro-5-prop-1-en-2-ylquinoline
CID 119084095
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(2-chloroquinolin-5-yl)oxypropan-1-one
CID 72615169
[4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate
CID 10268363

Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-5-yl) 2,2-dimethylpropanoate?
The IUPAC name of (2-chloroquinolin-5-yl) 2,2-dimethylpropanoate (CID 142729394) is (2-chloroquinolin-5-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (2-chloroquinolin-5-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (2-chloroquinolin-5-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cccc2nc(Cl)ccc12.
What is the InChIKey of (2-chloroquinolin-5-yl) 2,2-dimethylpropanoate?
The InChIKey is QFUAMXQBLHGAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-14(2,3)13(17)18-11-6-4-5-10-9(11)7-8-12(15)16-10/h4-8H,1-3H3.
What are the key properties of (2-chloroquinolin-5-yl) 2,2-dimethylpropanoate?
(2-chloroquinolin-5-yl) 2,2-dimethylpropanoate has a molecular weight of 263.72 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-5-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 142729394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).