1-(4-chlorophenyl)-3-hydroxy-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrrolo[3,4-c]pyrrol-6-one

C17H10ClIN2O2 — CID 163526861

IUPAC1-(4-chlorophenyl)-3-hydroxy-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrrolo[3,4-c]pyrrol-6-one
SMILESO=C1N=C(C2=CI=CC=C2)c2c(O)[nH]c(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C17H10ClIN2O2/c18-11-5-3-9(4-6-11)14-12-13(17(23)20-14)15(21-16(12)22)10-2-1-7-19-8-10/h1-8,20,23H
InChIKeyOJWNVDJYEKSZFI-UHFFFAOYSA-N
MW436.64 g/mol
LogP4.21
Rot. Bonds2

About 1-(4-chlorophenyl)-3-hydroxy-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrrolo[3,4-c]pyrrol-6-one

1-(4-chlorophenyl)-3-hydroxy-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrrolo[3,4-c]pyrrol-6-one (PubChem CID 163526861) has the molecular formula C17H10ClIN2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-hydroxy-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrrolo[3,4-c]pyrrol-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-hydroxy-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrrolo[3,4-c]pyrrol-6-one
PubChem CID163526861
Molecular FormulaC17H10ClIN2O2
Molecular Weight436.64 g/mol
Exact Mass435.95
IUPAC Name1-(4-chlorophenyl)-3-hydroxy-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrrolo[3,4-c]pyrrol-6-one
SMILESO=C1N=C(C2=CI=CC=C2)c2c(O)[nH]c(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C17H10ClIN2O2/c18-11-5-3-9(4-6-11)14-12-13(17(23)20-14)15(21-16(12)22)10-2-1-7-19-8-10/h1-8,20,23H
InChIKeyOJWNVDJYEKSZFI-UHFFFAOYSA-N
XLogP4.21
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.64
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-hydroxy-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrrolo[3,4-c]pyrrol-6-one?
The IUPAC name of 1-(4-chlorophenyl)-3-hydroxy-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrrolo[3,4-c]pyrrol-6-one (CID 163526861) is 1-(4-chlorophenyl)-3-hydroxy-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrrolo[3,4-c]pyrrol-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-hydroxy-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrrolo[3,4-c]pyrrol-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-hydroxy-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrrolo[3,4-c]pyrrol-6-one is O=C1N=C(C2=CI=CC=C2)c2c(O)[nH]c(-c3ccc(Cl)cc3)c21.
What is the InChIKey of 1-(4-chlorophenyl)-3-hydroxy-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrrolo[3,4-c]pyrrol-6-one?
The InChIKey is OJWNVDJYEKSZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClIN2O2/c18-11-5-3-9(4-6-11)14-12-13(17(23)20-14)15(21-16(12)22)10-2-1-7-19-8-10/h1-8,20,23H.
What are the key properties of 1-(4-chlorophenyl)-3-hydroxy-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrrolo[3,4-c]pyrrol-6-one?
1-(4-chlorophenyl)-3-hydroxy-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrrolo[3,4-c]pyrrol-6-one has a molecular weight of 436.64 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-hydroxy-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrrolo[3,4-c]pyrrol-6-one is sourced from PubChem (CID 163526861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).