3-(3,4-dimethoxyanilino)cyclohexa-2,4-dien-1-one

C14H15NO3 — CID 141142299

IUPAC3-(3,4-dimethoxyanilino)cyclohexa-2,4-dien-1-one
SMILESCOc1ccc(NC2=CC(=O)CC=C2)cc1OC
InChIInChI=1S/C14H15NO3/c1-17-13-7-6-11(9-14(13)18-2)15-10-4-3-5-12(16)8-10/h3-4,6-9,15H,5H2,1-2H3
InChIKeyXFDJWNHYCRYDOB-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.53
Rot. Bonds4

About 3-(3,4-dimethoxyanilino)cyclohexa-2,4-dien-1-one

3-(3,4-dimethoxyanilino)cyclohexa-2,4-dien-1-one (PubChem CID 141142299) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-(3,4-dimethoxyanilino)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyanilino)cyclohexa-2,4-dien-1-one
PubChem CID141142299
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-(3,4-dimethoxyanilino)cyclohexa-2,4-dien-1-one
SMILESCOc1ccc(NC2=CC(=O)CC=C2)cc1OC
InChIInChI=1S/C14H15NO3/c1-17-13-7-6-11(9-14(13)18-2)15-10-4-3-5-12(16)8-10/h3-4,6-9,15H,5H2,1-2H3
InChIKeyXFDJWNHYCRYDOB-UHFFFAOYSA-N
XLogP2.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyanilino)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3-(3,4-dimethoxyanilino)cyclohexa-2,4-dien-1-one (CID 141142299) is 3-(3,4-dimethoxyanilino)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyanilino)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-(3,4-dimethoxyanilino)cyclohexa-2,4-dien-1-one is COc1ccc(NC2=CC(=O)CC=C2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyanilino)cyclohexa-2,4-dien-1-one?
The InChIKey is XFDJWNHYCRYDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-17-13-7-6-11(9-14(13)18-2)15-10-4-3-5-12(16)8-10/h3-4,6-9,15H,5H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyanilino)cyclohexa-2,4-dien-1-one?
3-(3,4-dimethoxyanilino)cyclohexa-2,4-dien-1-one has a molecular weight of 245.28 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyanilino)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 141142299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).