propan-2-yl 3-iodo-2-methyl-4-oxo-1H-quinoline-6-carboxylate

C14H14INO3 — CID 102537551

IUPACpropan-2-yl 3-iodo-2-methyl-4-oxo-1H-quinoline-6-carboxylate
SMILESCc1[nH]c2ccc(C(=O)OC(C)C)cc2c(=O)c1I
InChIInChI=1S/C14H14INO3/c1-7(2)19-14(18)9-4-5-11-10(6-9)13(17)12(15)8(3)16-11/h4-7H,1-3H3,(H,16,17)
InChIKeyPGLUGSIWOYHMKY-UHFFFAOYSA-N
MW371.17 g/mol
LogP3.01
Rot. Bonds2

About propan-2-yl 3-iodo-2-methyl-4-oxo-1H-quinoline-6-carboxylate

propan-2-yl 3-iodo-2-methyl-4-oxo-1H-quinoline-6-carboxylate (PubChem CID 102537551) has the molecular formula C14H14INO3 and a molecular weight of 371.17 g/mol. Its IUPAC name is propan-2-yl 3-iodo-2-methyl-4-oxo-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-iodo-2-methyl-4-oxo-1H-quinoline-6-carboxylate
PubChem CID102537551
Molecular FormulaC14H14INO3
Molecular Weight371.17 g/mol
Exact Mass371.00
IUPAC Namepropan-2-yl 3-iodo-2-methyl-4-oxo-1H-quinoline-6-carboxylate
SMILESCc1[nH]c2ccc(C(=O)OC(C)C)cc2c(=O)c1I
InChIInChI=1S/C14H14INO3/c1-7(2)19-14(18)9-4-5-11-10(6-9)13(17)12(15)8(3)16-11/h4-7H,1-3H3,(H,16,17)
InChIKeyPGLUGSIWOYHMKY-UHFFFAOYSA-N
XLogP3.01
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.17
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoate
CID 18288127
propan-2-yl 2-methyl-1H-indole-5-carboxylate
CID 133060413
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 40712325
ethyl 3-ethyl-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 927791
methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 11344717
5-propan-2-yloxycarbonyl-1H-indole-2-carboxylic acid
CID 68855698
methyl 3-(diethylaminomethyl)-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 730971
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 8850405
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 46814706
propan-2-yl 1H-indazole-6-carboxylate
CID 33056357
dibutyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium
CID 6995828
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-iodo-2-methyl-4-oxo-1H-quinoline-6-carboxylate?
The IUPAC name of propan-2-yl 3-iodo-2-methyl-4-oxo-1H-quinoline-6-carboxylate (CID 102537551) is propan-2-yl 3-iodo-2-methyl-4-oxo-1H-quinoline-6-carboxylate.
What is the SMILES notation for propan-2-yl 3-iodo-2-methyl-4-oxo-1H-quinoline-6-carboxylate?
The canonical SMILES for propan-2-yl 3-iodo-2-methyl-4-oxo-1H-quinoline-6-carboxylate is Cc1[nH]c2ccc(C(=O)OC(C)C)cc2c(=O)c1I.
What is the InChIKey of propan-2-yl 3-iodo-2-methyl-4-oxo-1H-quinoline-6-carboxylate?
The InChIKey is PGLUGSIWOYHMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INO3/c1-7(2)19-14(18)9-4-5-11-10(6-9)13(17)12(15)8(3)16-11/h4-7H,1-3H3,(H,16,17).
What are the key properties of propan-2-yl 3-iodo-2-methyl-4-oxo-1H-quinoline-6-carboxylate?
propan-2-yl 3-iodo-2-methyl-4-oxo-1H-quinoline-6-carboxylate has a molecular weight of 371.17 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-iodo-2-methyl-4-oxo-1H-quinoline-6-carboxylate is sourced from PubChem (CID 102537551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).