4-(dimethylcarbamoyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C12H15NO5 — CID 150756076

IUPAC4-(dimethylcarbamoyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCN(C)C(=O)C1=C(C(=O)O)CC(C)(C(=O)O)C=C1
InChIInChI=1S/C12H15NO5/c1-12(11(17)18)5-4-7(9(14)13(2)3)8(6-12)10(15)16/h4-5H,6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyJWWHAHXIFYSIKF-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.51
Rot. Bonds3

About 4-(dimethylcarbamoyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

4-(dimethylcarbamoyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150756076) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-(dimethylcarbamoyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(dimethylcarbamoyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150756076
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-(dimethylcarbamoyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCN(C)C(=O)C1=C(C(=O)O)CC(C)(C(=O)O)C=C1
InChIInChI=1S/C12H15NO5/c1-12(11(17)18)5-4-7(9(14)13(2)3)8(6-12)10(15)16/h4-5H,6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyJWWHAHXIFYSIKF-UHFFFAOYSA-N
XLogP0.51
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(dimethylcarbamoyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethynyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150716830
2,4,4-trimethylcyclohexa-1,5-diene-1-carboxylic acid
CID 151392692
4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 154273567
1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70699977
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid
CID 174260339
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174769809
3-ethyl-2,5-dimethyl-2,4-dihydro-1H-indole-3,5-dicarboxylic acid
CID 175173207
5-(dimethylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 70359048

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylcarbamoyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 4-(dimethylcarbamoyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150756076) is 4-(dimethylcarbamoyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(dimethylcarbamoyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(dimethylcarbamoyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CN(C)C(=O)C1=C(C(=O)O)CC(C)(C(=O)O)C=C1.
What is the InChIKey of 4-(dimethylcarbamoyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is JWWHAHXIFYSIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-12(11(17)18)5-4-7(9(14)13(2)3)8(6-12)10(15)16/h4-5H,6H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-(dimethylcarbamoyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
4-(dimethylcarbamoyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 253.25 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylcarbamoyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150756076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).