2-[(dimethylamino)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C12H17NO4 — CID 150020784

IUPAC2-[(dimethylamino)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCN(C)CC1(C)C(C(=O)O)=CC=CC1C(=O)O
InChIInChI=1S/C12H17NO4/c1-12(7-13(2)3)8(10(14)15)5-4-6-9(12)11(16)17/h4-6,8H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyDFFDDIGQCYMZEJ-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.84
Rot. Bonds4

About 2-[(dimethylamino)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-[(dimethylamino)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150020784) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150020784
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-[(dimethylamino)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCN(C)CC1(C)C(C(=O)O)=CC=CC1C(=O)O
InChIInChI=1S/C12H17NO4/c1-12(7-13(2)3)8(10(14)15)5-4-6-9(12)11(16)17/h4-6,8H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyDFFDDIGQCYMZEJ-UHFFFAOYSA-N
XLogP0.84
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174869772
2-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-ol
CID 174356405
bis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone
CID 175300526
6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
CID 141402416
1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174570094
6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67238037
6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
CID 149363120
6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 70067342
2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylic acid
CID 67086722
6-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylic acid
CID 69362107
2-(chloromethyl)-5-[(4-chlorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 159649877
6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 70082463

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-[(dimethylamino)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150020784) is 2-[(dimethylamino)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[(dimethylamino)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[(dimethylamino)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CN(C)CC1(C)C(C(=O)O)=CC=CC1C(=O)O.
What is the InChIKey of 2-[(dimethylamino)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is DFFDDIGQCYMZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(7-13(2)3)8(10(14)15)5-4-6-9(12)11(16)17/h4-6,8H,7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(dimethylamino)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-[(dimethylamino)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150020784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).