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

C13H17NO5 — CID 174562683

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidin-2-one
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.O=C1CCCN1
InChIInChI=1S/C9H10O4.C4H7NO/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;6-4-2-1-3-5-4/h2-4H,5H2,1H3,(H,10,11)(H,12,13);1-3H2,(H,5,6)
InChIKeyLRCHIWBWMWLMBV-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.94
Rot. Bonds2

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

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidin-2-one (PubChem CID 174562683) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidin-2-one.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidin-2-one
PubChem CID174562683
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidin-2-one
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.O=C1CCCN1
InChIInChI=1S/C9H10O4.C4H7NO/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;6-4-2-1-3-5-4/h2-4H,5H2,1H3,(H,10,11)(H,12,13);1-3H2,(H,5,6)
InChIKeyLRCHIWBWMWLMBV-UHFFFAOYSA-N
XLogP0.94
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(Ethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150559813
5-[(3-Amino-3-oxopropyl)carbamoyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151942268
N-ethylpropan-1-amine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157116438
N-ethenylacetamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157467849
1-Ethenylpyrrolidin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 159767255
1-Butylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 159874375
1-Methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-piperazin-1-ylpyrrolidin-2-one
CID 160264856
Heptylcarbamic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 160520252
1-Methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-propylpyrrolidine
CID 161391209
1-Methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;piperidine
CID 161659527
1-Ethylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161906106
1-Methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl iodate;pyrrolidine
CID 162134214

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidin-2-one?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidin-2-one (CID 174562683) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidin-2-one.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidin-2-one?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidin-2-one is CC1(C(=O)O)C=CC=C(C(=O)O)C1.O=C1CCCN1.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidin-2-one?
The InChIKey is LRCHIWBWMWLMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C4H7NO/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;6-4-2-1-3-5-4/h2-4H,5H2,1H3,(H,10,11)(H,12,13);1-3H2,(H,5,6).
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidin-2-one?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidin-2-one has a molecular weight of 267.28 g/mol, XLogP of 0.94, 2 rotatable bonds, 3 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;pyrrolidin-2-one is sourced from PubChem (CID 174562683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).