1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione

C12H10N2O3 — CID 4124115

IUPAC1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione
SMILESCC(=NO)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C12H10N2O3/c1-8(13-17)9-2-4-10(5-3-9)14-11(15)6-7-12(14)16/h2-7,17H,1H3
InChIKeyNPHHZURQDCHMAT-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.31
Rot. Bonds2

About 1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione

1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione (PubChem CID 4124115) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione
PubChem CID4124115
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione
SMILESCC(=NO)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C12H10N2O3/c1-8(13-17)9-2-4-10(5-3-9)14-11(15)6-7-12(14)16/h2-7,17H,1H3
InChIKeyNPHHZURQDCHMAT-UHFFFAOYSA-N
XLogP1.31
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione (CID 4124115) is 1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione is CC(=NO)c1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of 1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione?
The InChIKey is NPHHZURQDCHMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-8(13-17)9-2-4-10(5-3-9)14-11(15)6-7-12(14)16/h2-7,17H,1H3.
What are the key properties of 1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione?
1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione has a molecular weight of 230.22 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 4124115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).