6-cyano-6-morpholin-4-ylcyclohexa-2,4-diene-1-carboxylic acid

C12H14N2O3 — CID 138506205

IUPAC6-cyano-6-morpholin-4-ylcyclohexa-2,4-diene-1-carboxylic acid
SMILESN#CC1(N2CCOCC2)C=CC=CC1C(=O)O
InChIInChI=1S/C12H14N2O3/c13-9-12(14-5-7-17-8-6-14)4-2-1-3-10(12)11(15)16/h1-4,10H,5-8H2,(H,15,16)
InChIKeyITJGCXLSLAKVQX-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.41
Rot. Bonds2

About 6-cyano-6-morpholin-4-ylcyclohexa-2,4-diene-1-carboxylic acid

6-cyano-6-morpholin-4-ylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 138506205) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 6-cyano-6-morpholin-4-ylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-cyano-6-morpholin-4-ylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID138506205
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name6-cyano-6-morpholin-4-ylcyclohexa-2,4-diene-1-carboxylic acid
SMILESN#CC1(N2CCOCC2)C=CC=CC1C(=O)O
InChIInChI=1S/C12H14N2O3/c13-9-12(14-5-7-17-8-6-14)4-2-1-3-10(12)11(15)16/h1-4,10H,5-8H2,(H,15,16)
InChIKeyITJGCXLSLAKVQX-UHFFFAOYSA-N
XLogP0.41
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-6-morpholin-4-ylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-cyano-6-morpholin-4-ylcyclohexa-2,4-diene-1-carboxylic acid (CID 138506205) is 6-cyano-6-morpholin-4-ylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-cyano-6-morpholin-4-ylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-cyano-6-morpholin-4-ylcyclohexa-2,4-diene-1-carboxylic acid is N#CC1(N2CCOCC2)C=CC=CC1C(=O)O.
What is the InChIKey of 6-cyano-6-morpholin-4-ylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is ITJGCXLSLAKVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c13-9-12(14-5-7-17-8-6-14)4-2-1-3-10(12)11(15)16/h1-4,10H,5-8H2,(H,15,16).
What are the key properties of 6-cyano-6-morpholin-4-ylcyclohexa-2,4-diene-1-carboxylic acid?
6-cyano-6-morpholin-4-ylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-6-morpholin-4-ylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 138506205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).