5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one

C19H19NO5 — CID 174500100

IUPAC5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.O=C1CCCN1c1ccccc1
InChIInChI=1S/C10H11NO.C9H8O4/c12-10-7-4-8-11(10)9-5-2-1-3-6-9;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-3,5-6H,4,7-8H2;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeySCLQFASQNBQIQQ-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.20
Rot. Bonds3

About 5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one

5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one (PubChem CID 174500100) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one
PubChem CID174500100
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.O=C1CCCN1c1ccccc1
InChIInChI=1S/C10H11NO.C9H8O4/c12-10-7-4-8-11(10)9-5-2-1-3-6-9;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-3,5-6H,4,7-8H2;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeySCLQFASQNBQIQQ-UHFFFAOYSA-N
XLogP3.20
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
1-(3,5-dimethylphenyl)pyrrolidin-2-one
CID 847897
ethane;1-(4-methylphenyl)pyrrolidin-2-one
CID 143607645
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-ethenylpyrrolidin-2-one;5-methylbenzene-1,3-dicarboxylic acid
CID 159023833
1-[3-(1-hydroxyethenyl)phenyl]pyrrolidin-2-one
CID 70316561
cycloheptane-1,2-dione;5-methylbenzene-1,3-dicarboxylic acid
CID 174411141
N-(2-benzamidoethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 110309392
N-(2-benzamidoethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 24659936
(2R)-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]propanoic acid
CID 103337920
1-(3-hydroxyphenyl)pyrrolidin-2-one
CID 736761
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55321502

Frequently Asked Questions

What is the IUPAC name of 5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one?
The IUPAC name of 5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one (CID 174500100) is 5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one.
What is the SMILES notation for 5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one?
The canonical SMILES for 5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one is Cc1cc(C(=O)O)cc(C(=O)O)c1.O=C1CCCN1c1ccccc1.
What is the InChIKey of 5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one?
The InChIKey is SCLQFASQNBQIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C9H8O4/c12-10-7-4-8-11(10)9-5-2-1-3-6-9;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-3,5-6H,4,7-8H2;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one?
5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one has a molecular weight of 341.36 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one is sourced from PubChem (CID 174500100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).