1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one

C19H21NO5 — CID 174425227

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.O=C1CCCN1c1ccccc1
InChIInChI=1S/C10H11NO.C9H10O4/c12-10-7-4-8-11(10)9-5-2-1-3-6-9;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-3,5-6H,4,7-8H2;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyYCOSDCKMIVEKPQ-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.86
Rot. Bonds3

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

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one (PubChem CID 174425227) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one
PubChem CID174425227
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.O=C1CCCN1c1ccccc1
InChIInChI=1S/C10H11NO.C9H10O4/c12-10-7-4-8-11(10)9-5-2-1-3-6-9;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-3,5-6H,4,7-8H2;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyYCOSDCKMIVEKPQ-UHFFFAOYSA-N
XLogP2.86
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol
CID 174747491
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
carbamodithioic acid;formic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175313602
5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one
CID 174500100
1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70699977
tert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174380776
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid
CID 174688431
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174533441
methyl 6-bromo-1,2,3,4-tetrahydrochrysene-1-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174345106
(6R)-2'-oxo-1'-phenylspiro[7,8-dihydro-5H-naphthalene-6,3'-piperidine]-2-carboxylic acid
CID 122616466

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one (CID 174425227) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one is CC1(C(=O)O)C=CC=C(C(=O)O)C1.O=C1CCCN1c1ccccc1.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one?
The InChIKey is YCOSDCKMIVEKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C9H10O4/c12-10-7-4-8-11(10)9-5-2-1-3-6-9;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-3,5-6H,4,7-8H2;2-4H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one has a molecular weight of 343.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one is sourced from PubChem (CID 174425227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).