propan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate

C13H12ClNO3 — CID 76851313

IUPACpropan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate
SMILESCC(C)OC(=O)c1c[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C13H12ClNO3/c1-7(2)18-13(17)10-6-15-11-5-8(14)3-4-9(11)12(10)16/h3-7H,1-2H3,(H,15,16)
InChIKeyIGEILJNMUPCQJR-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.75
Rot. Bonds2

About propan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate

propan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 76851313) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is propan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate
PubChem CID76851313
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Namepropan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate
SMILESCC(C)OC(=O)c1c[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C13H12ClNO3/c1-7(2)18-13(17)10-6-15-11-5-8(14)3-4-9(11)12(10)16/h3-7H,1-2H3,(H,15,16)
InChIKeyIGEILJNMUPCQJR-UHFFFAOYSA-N
XLogP2.75
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-4-oxo-1H-quinoline-3-carbonyl chloride
CID 54380984
propan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate
CID 10333108
6-chloro-1H-indole-3-carboxamide
CID 130666489
CID 170645729
CID 170645729
propan-2-yl 2-chloro-8-oxo-5H-pyrido[3,2-d]pyrimidine-7-carboxylate
CID 135395745
2-(7-chloro-4-oxo-1H-quinolin-3-yl)acetic acid
CID 84700341
2-(6-chloro-1H-indol-3-yl)-2-oxoacetic acid
CID 22556709
7-chloro-N-[[4-(methylaminomethyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride
CID 18473034
N-butan-2-yl-6-chloro-1H-indole-3-carboxamide
CID 113206344
(6-chloro-1H-indol-3-yl)-(4-chlorophenyl)methanone
CID 43163471
ethyl 2-[(6-chloro-1H-indole-3-carbonyl)amino]propanoate
CID 75976916
7-[(4-chlorophenyl)-nitrosomethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 57291350

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of propan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate (CID 76851313) is propan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate is CC(C)OC(=O)c1c[nH]c2cc(Cl)ccc2c1=O.
What is the InChIKey of propan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is IGEILJNMUPCQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-7(2)18-13(17)10-6-15-11-5-8(14)3-4-9(11)12(10)16/h3-7H,1-2H3,(H,15,16).
What are the key properties of propan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate?
propan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 265.70 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 76851313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).