1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid

C9H14N2O2 — CID 68808344

IUPAC1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCNC1=CCC(NC)(C(=O)O)C=C1
InChIInChI=1S/C9H14N2O2/c1-10-7-3-5-9(11-2,6-4-7)8(12)13/h3-5,10-11H,6H2,1-2H3,(H,12,13)
InChIKeyYWAFHWLTWYFNPS-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.09
Rot. Bonds3

About 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid

1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 68808344) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID68808344
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCNC1=CCC(NC)(C(=O)O)C=C1
InChIInChI=1S/C9H14N2O2/c1-10-7-3-5-9(11-2,6-4-7)8(12)13/h3-5,10-11H,6H2,1-2H3,(H,12,13)
InChIKeyYWAFHWLTWYFNPS-UHFFFAOYSA-N
XLogP0.09
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Carboxymethylamino)cyclohexa-2,4-diene-1-carboxylic acid
CID 19068939
2-ethyl-1H-pyridine-2-carboxylic acid
CID 21119960
3-Acetamido-1-aminocyclohexa-2,4-diene-1-carboxylic acid
CID 66819655
Ethyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
CID 66873586
2-methyl-1H-pyridine-2-carboxylic acid
CID 67108732
2,3-dimethyl-1H-pyridine-2-carboxylic acid
CID 67684721
2,4-Dimethylpyridinecarboxylic acid
CID 69844748
2-acetyl-1H-pyridine-2-carboxylic acid
CID 70284480
Pentyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
CID 86702318
Methyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
CID 86741631
2-Cyclohexa-1,5-dien-1-yl-2-(methylamino)propanoic acid
CID 89101329
1-(Dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid
CID 118481926

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid (CID 68808344) is 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid is CNC1=CCC(NC)(C(=O)O)C=C1.
What is the InChIKey of 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is YWAFHWLTWYFNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-10-7-3-5-9(11-2,6-4-7)8(12)13/h3-5,10-11H,6H2,1-2H3,(H,12,13).
What are the key properties of 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid?
1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 68808344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).