1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phenylphosphane;pyridine

C20H22NO4P — CID 174555877

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phenylphosphane;pyridine
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.Pc1ccccc1.c1ccncc1
InChIInChI=1S/C9H10O4.C6H7P.C5H5N/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1/h2-4H,5H2,1H3,(H,10,11)(H,12,13);1-5H,7H2;1-5H
InChIKeyWVETTYOORGINLC-UHFFFAOYSA-N
MW371.37 g/mol
LogP3.32
Rot. Bonds2

About 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phenylphosphane;pyridine

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phenylphosphane;pyridine (PubChem CID 174555877) has the molecular formula C20H22NO4P and a molecular weight of 371.37 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phenylphosphane;pyridine.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phenylphosphane;pyridine
PubChem CID174555877
Molecular FormulaC20H22NO4P
Molecular Weight371.37 g/mol
Exact Mass371.13
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phenylphosphane;pyridine
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.Pc1ccccc1.c1ccncc1
InChIInChI=1S/C9H10O4.C6H7P.C5H5N/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1/h2-4H,5H2,1H3,(H,10,11)(H,12,13);1-5H,7H2;1-5H
InChIKeyWVETTYOORGINLC-UHFFFAOYSA-N
XLogP3.32
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phenylphosphane;pyridine?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phenylphosphane;pyridine (CID 174555877) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phenylphosphane;pyridine.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phenylphosphane;pyridine?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phenylphosphane;pyridine is CC1(C(=O)O)C=CC=C(C(=O)O)C1.Pc1ccccc1.c1ccncc1.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phenylphosphane;pyridine?
The InChIKey is WVETTYOORGINLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C6H7P.C5H5N/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1/h2-4H,5H2,1H3,(H,10,11)(H,12,13);1-5H,7H2;1-5H.
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phenylphosphane;pyridine?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phenylphosphane;pyridine has a molecular weight of 371.37 g/mol, XLogP of 3.32, 2 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;phenylphosphane;pyridine is sourced from PubChem (CID 174555877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).