4-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]-1-(3,4-dimethylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C22H16N2O4 — CID 154035851

IUPAC4-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]-1-(3,4-dimethylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCc1ccc(-c2nc(=O)c3c(-c4ccc(=CO)c(=CO)c4)nc(=O)c2=3)cc1C
InChIInChI=1S/C22H16N2O4/c1-11-3-4-13(7-12(11)2)19-17-18(22(28)23-19)20(24-21(17)27)14-5-6-15(9-25)16(8-14)10-26/h3-10,25-26H,1-2H3
InChIKeyMRHPEBWAWUHTHT-UHFFFAOYSA-N
MW372.38 g/mol
LogP1.34
Rot. Bonds2

About 4-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]-1-(3,4-dimethylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione

4-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]-1-(3,4-dimethylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 154035851) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]-1-(3,4-dimethylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name4-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]-1-(3,4-dimethylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID154035851
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name4-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]-1-(3,4-dimethylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCc1ccc(-c2nc(=O)c3c(-c4ccc(=CO)c(=CO)c4)nc(=O)c2=3)cc1C
InChIInChI=1S/C22H16N2O4/c1-11-3-4-13(7-12(11)2)19-17-18(22(28)23-19)20(24-21(17)27)14-5-6-15(9-25)16(8-14)10-26/h3-10,25-26H,1-2H3
InChIKeyMRHPEBWAWUHTHT-UHFFFAOYSA-N
XLogP1.34
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]-1-(3,4-dimethylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 4-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]-1-(3,4-dimethylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 154035851) is 4-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]-1-(3,4-dimethylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 4-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]-1-(3,4-dimethylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 4-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]-1-(3,4-dimethylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione is Cc1ccc(-c2nc(=O)c3c(-c4ccc(=CO)c(=CO)c4)nc(=O)c2=3)cc1C.
What is the InChIKey of 4-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]-1-(3,4-dimethylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is MRHPEBWAWUHTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4/c1-11-3-4-13(7-12(11)2)19-17-18(22(28)23-19)20(24-21(17)27)14-5-6-15(9-25)16(8-14)10-26/h3-10,25-26H,1-2H3.
What are the key properties of 4-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]-1-(3,4-dimethylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
4-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]-1-(3,4-dimethylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 372.38 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]-1-(3,4-dimethylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 154035851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).