3-[3-hydroxy-1-(3-isocyanophenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzonitrile

C20H10N4O2 — CID 135550538

IUPAC3-[3-hydroxy-1-(3-isocyanophenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2[nH]c(O)c3c2C(=O)N=C3c2cccc(C#N)c2)c1
InChIInChI=1S/C20H10N4O2/c1-22-14-7-3-6-13(9-14)18-16-15(19(25)24-18)17(23-20(16)26)12-5-2-4-11(8-12)10-21/h2-9,24-25H
InChIKeyUMCINQUPVQEWCJ-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.80
Rot. Bonds2

About 3-[3-hydroxy-1-(3-isocyanophenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzonitrile

3-[3-hydroxy-1-(3-isocyanophenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzonitrile (PubChem CID 135550538) has the molecular formula C20H10N4O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 3-[3-hydroxy-1-(3-isocyanophenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-hydroxy-1-(3-isocyanophenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzonitrile
PubChem CID135550538
Molecular FormulaC20H10N4O2
Molecular Weight338.33 g/mol
Exact Mass338.08
IUPAC Name3-[3-hydroxy-1-(3-isocyanophenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2[nH]c(O)c3c2C(=O)N=C3c2cccc(C#N)c2)c1
InChIInChI=1S/C20H10N4O2/c1-22-14-7-3-6-13(9-14)18-16-15(19(25)24-18)17(23-20(16)26)12-5-2-4-11(8-12)10-21/h2-9,24-25H
InChIKeyUMCINQUPVQEWCJ-UHFFFAOYSA-N
XLogP3.80
TPSA93.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(4-chlorophenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one;3-hydroxy-1,4-bis(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;3-[3-hydroxy-1-(3-isocyanophenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzonitrile
CID 158822451
3-hydroxy-1,4-bis(3-methylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;3-hydroxy-1,4-bis(4-methylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;3-hydroxy-1-(3-methylphenyl)-4-(4-methylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;molecular iodine
CID 159771028
ethane;3-isocyanobenzonitrile
CID 91199216
3-[2,5-diacetyl-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzonitrile
CID 167351152
1,4-bis[4-(4-fluorophenyl)phenyl]-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one
CID 163883531
3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile
CID 140808030
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
3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile
CID 59702645
3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile
CID 59342319
3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 140878302
4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile
CID 169061564
4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
CID 169061456

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-1-(3-isocyanophenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzonitrile?
The IUPAC name of 3-[3-hydroxy-1-(3-isocyanophenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzonitrile (CID 135550538) is 3-[3-hydroxy-1-(3-isocyanophenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzonitrile.
What is the SMILES notation for 3-[3-hydroxy-1-(3-isocyanophenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzonitrile?
The canonical SMILES for 3-[3-hydroxy-1-(3-isocyanophenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzonitrile is [C-]#[N+]c1cccc(-c2[nH]c(O)c3c2C(=O)N=C3c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[3-hydroxy-1-(3-isocyanophenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzonitrile?
The InChIKey is UMCINQUPVQEWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N4O2/c1-22-14-7-3-6-13(9-14)18-16-15(19(25)24-18)17(23-20(16)26)12-5-2-4-11(8-12)10-21/h2-9,24-25H.
What are the key properties of 3-[3-hydroxy-1-(3-isocyanophenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzonitrile?
3-[3-hydroxy-1-(3-isocyanophenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzonitrile has a molecular weight of 338.33 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-1-(3-isocyanophenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzonitrile is sourced from PubChem (CID 135550538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).