1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine

C13H19NO4 — CID 174797021

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine
SMILESC1CCNC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H10O4.C4H9N/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-4-5-3-1/h2-4H,5H2,1H3,(H,10,11)(H,12,13);5H,1-4H2
InChIKeyNUJKWHCWUNCQGS-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.42
Rot. Bonds2

About 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine (PubChem CID 174797021) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine
PubChem CID174797021
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine
SMILESC1CCNC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H10O4.C4H9N/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-4-5-3-1/h2-4H,5H2,1H3,(H,10,11)(H,12,13);5H,1-4H2
InChIKeyNUJKWHCWUNCQGS-UHFFFAOYSA-N
XLogP1.42
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine (CID 174797021) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine is C1CCNC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine?
The InChIKey is NUJKWHCWUNCQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C4H9N/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-4-5-3-1/h2-4H,5H2,1H3,(H,10,11)(H,12,13);5H,1-4H2.
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine has a molecular weight of 253.30 g/mol, XLogP of 1.42, 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;pyrrolidine is sourced from PubChem (CID 174797021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).