1-(4-chloro-3-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

C20H17ClN4O6 — CID 3743235

IUPAC1-(4-chloro-3-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1NC(c2ccc(Cl)c([N+](=O)[O-])c2)C2C(=O)N(CCc3ccccn3)C(=O)C12
InChIInChI=1S/C20H17ClN4O6/c21-12-5-4-10(9-13(12)25(30)31)16-14-15(17(23-16)20(28)29)19(27)24(18(14)26)8-6-11-3-1-2-7-22-11/h1-5,7,9,14-17,23H,6,8H2,(H,28,29)
InChIKeySGBSIUFQPVWURK-UHFFFAOYSA-N
MW444.83 g/mol
LogP1.58
Rot. Bonds6

About 1-(4-chloro-3-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(4-chloro-3-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3743235) has the molecular formula C20H17ClN4O6 and a molecular weight of 444.83 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3743235
Molecular FormulaC20H17ClN4O6
Molecular Weight444.83 g/mol
Exact Mass444.08
IUPAC Name1-(4-chloro-3-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1NC(c2ccc(Cl)c([N+](=O)[O-])c2)C2C(=O)N(CCc3ccccn3)C(=O)C12
InChIInChI=1S/C20H17ClN4O6/c21-12-5-4-10(9-13(12)25(30)31)16-14-15(17(23-16)20(28)29)19(27)24(18(14)26)8-6-11-3-1-2-7-22-11/h1-5,7,9,14-17,23H,6,8H2,(H,28,29)
InChIKeySGBSIUFQPVWURK-UHFFFAOYSA-N
XLogP1.58
TPSA142.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.83
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3743235) is 1-(4-chloro-3-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C(O)C1NC(c2ccc(Cl)c([N+](=O)[O-])c2)C2C(=O)N(CCc3ccccn3)C(=O)C12.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is SGBSIUFQPVWURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O6/c21-12-5-4-10(9-13(12)25(30)31)16-14-15(17(23-16)20(28)29)19(27)24(18(14)26)8-6-11-3-1-2-7-22-11/h1-5,7,9,14-17,23H,6,8H2,(H,28,29).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(4-chloro-3-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 444.83 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3743235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).