2-(diethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C13H19NO4 — CID 150348848

IUPAC2-(diethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCN(CC)C1C(C(=O)O)=CC=CC1(C)C(=O)O
InChIInChI=1S/C13H19NO4/c1-4-14(5-2)10-9(11(15)16)7-6-8-13(10,3)12(17)18/h6-8,10H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyGTHMFQDSZBUHPN-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.37
Rot. Bonds5

About 2-(diethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-(diethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150348848) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(diethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(diethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150348848
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(diethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCN(CC)C1C(C(=O)O)=CC=CC1(C)C(=O)O
InChIInChI=1S/C13H19NO4/c1-4-14(5-2)10-9(11(15)16)7-6-8-13(10,3)12(17)18/h6-8,10H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyGTHMFQDSZBUHPN-UHFFFAOYSA-N
XLogP1.37
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-(diethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150348848) is 2-(diethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(diethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(diethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CCN(CC)C1C(C(=O)O)=CC=CC1(C)C(=O)O.
What is the InChIKey of 2-(diethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is GTHMFQDSZBUHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-14(5-2)10-9(11(15)16)7-6-8-13(10,3)12(17)18/h6-8,10H,4-5H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-(diethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-(diethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150348848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).