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

C13H22N2O3 — CID 162179453

IUPAC1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid;butan-2-one
SMILESCCC(C)=O.CNC1=CCC(NC)(C(=O)O)C=C1
InChIInChI=1S/C9H14N2O2.C4H8O/c1-10-7-3-5-9(11-2,6-4-7)8(12)13;1-3-4(2)5/h3-5,10-11H,6H2,1-2H3,(H,12,13);3H2,1-2H3
InChIKeyZOVCFIWTOTVHKC-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.08
Rot. Bonds4

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

1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid;butan-2-one (PubChem CID 162179453) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid;butan-2-one.

Molecular Properties

Compound Name1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid;butan-2-one
PubChem CID162179453
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid;butan-2-one
SMILESCCC(C)=O.CNC1=CCC(NC)(C(=O)O)C=C1
InChIInChI=1S/C9H14N2O2.C4H8O/c1-10-7-3-5-9(11-2,6-4-7)8(12)13;1-3-4(2)5/h3-5,10-11H,6H2,1-2H3,(H,12,13);3H2,1-2H3
InChIKeyZOVCFIWTOTVHKC-UHFFFAOYSA-N
XLogP1.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid;butan-2-one?
The IUPAC name of 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid;butan-2-one (CID 162179453) is 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid;butan-2-one.
What is the SMILES notation for 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid;butan-2-one?
The canonical SMILES for 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid;butan-2-one is CCC(C)=O.CNC1=CCC(NC)(C(=O)O)C=C1.
What is the InChIKey of 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid;butan-2-one?
The InChIKey is ZOVCFIWTOTVHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2.C4H8O/c1-10-7-3-5-9(11-2,6-4-7)8(12)13;1-3-4(2)5/h3-5,10-11H,6H2,1-2H3,(H,12,13);3H2,1-2H3.
What are the key properties of 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid;butan-2-one?
1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid;butan-2-one has a molecular weight of 254.33 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid;butan-2-one is sourced from PubChem (CID 162179453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).