3-[1-(5-cyano-3-methylcyclohexa-1,5-dien-1-yl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]-5-methylbenzonitrile

C22H16N4O2 — CID 173023396

IUPAC3-[1-(5-cyano-3-methylcyclohexa-1,5-dien-1-yl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C2=NC(=O)c3c(C4=CC(C)CC(C#N)=C4)[nH]c(O)c32)c1
InChIInChI=1S/C22H16N4O2/c1-11-3-13(9-23)7-15(5-11)19-17-18(22(28)25-19)20(26-21(17)27)16-6-12(2)4-14(8-16)10-24/h3,5-8,12,26-27H,4H2,1-2H3
InChIKeyRJRPATLTZYZYIF-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.76
Rot. Bonds2

About 3-[1-(5-cyano-3-methylcyclohexa-1,5-dien-1-yl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]-5-methylbenzonitrile

3-[1-(5-cyano-3-methylcyclohexa-1,5-dien-1-yl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]-5-methylbenzonitrile (PubChem CID 173023396) has the molecular formula C22H16N4O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 3-[1-(5-cyano-3-methylcyclohexa-1,5-dien-1-yl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[1-(5-cyano-3-methylcyclohexa-1,5-dien-1-yl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]-5-methylbenzonitrile
PubChem CID173023396
Molecular FormulaC22H16N4O2
Molecular Weight368.40 g/mol
Exact Mass368.13
IUPAC Name3-[1-(5-cyano-3-methylcyclohexa-1,5-dien-1-yl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C2=NC(=O)c3c(C4=CC(C)CC(C#N)=C4)[nH]c(O)c32)c1
InChIInChI=1S/C22H16N4O2/c1-11-3-13(9-23)7-15(5-11)19-17-18(22(28)25-19)20(26-21(17)27)16-6-12(2)4-14(8-16)10-24/h3,5-8,12,26-27H,4H2,1-2H3
InChIKeyRJRPATLTZYZYIF-UHFFFAOYSA-N
XLogP3.76
TPSA113.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[1-(5-cyano-3-methylcyclohexa-1,5-dien-1-yl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]-5-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-cyano-3-methylcyclohexa-1,5-dien-1-yl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]-5-methylbenzonitrile?
The IUPAC name of 3-[1-(5-cyano-3-methylcyclohexa-1,5-dien-1-yl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]-5-methylbenzonitrile (CID 173023396) is 3-[1-(5-cyano-3-methylcyclohexa-1,5-dien-1-yl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]-5-methylbenzonitrile.
What is the SMILES notation for 3-[1-(5-cyano-3-methylcyclohexa-1,5-dien-1-yl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]-5-methylbenzonitrile?
The canonical SMILES for 3-[1-(5-cyano-3-methylcyclohexa-1,5-dien-1-yl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]-5-methylbenzonitrile is Cc1cc(C#N)cc(C2=NC(=O)c3c(C4=CC(C)CC(C#N)=C4)[nH]c(O)c32)c1.
What is the InChIKey of 3-[1-(5-cyano-3-methylcyclohexa-1,5-dien-1-yl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]-5-methylbenzonitrile?
The InChIKey is RJRPATLTZYZYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2/c1-11-3-13(9-23)7-15(5-11)19-17-18(22(28)25-19)20(26-21(17)27)16-6-12(2)4-14(8-16)10-24/h3,5-8,12,26-27H,4H2,1-2H3.
What are the key properties of 3-[1-(5-cyano-3-methylcyclohexa-1,5-dien-1-yl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]-5-methylbenzonitrile?
3-[1-(5-cyano-3-methylcyclohexa-1,5-dien-1-yl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]-5-methylbenzonitrile has a molecular weight of 368.40 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-cyano-3-methylcyclohexa-1,5-dien-1-yl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]-5-methylbenzonitrile is sourced from PubChem (CID 173023396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).