1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione

C12H10N2O4 — CID 102248981

IUPAC1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione
SMILESCc1ccc(CN2C(=O)C=CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O4/c1-8-2-3-9(6-10(8)14(17)18)7-13-11(15)4-5-12(13)16/h2-6H,7H2,1H3
InChIKeyHBBNGFVDFNOVGH-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.33
Rot. Bonds3

About 1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione

1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione (PubChem CID 102248981) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione
PubChem CID102248981
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione
SMILESCc1ccc(CN2C(=O)C=CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O4/c1-8-2-3-9(6-10(8)14(17)18)7-13-11(15)4-5-12(13)16/h2-6H,7H2,1H3
InChIKeyHBBNGFVDFNOVGH-UHFFFAOYSA-N
XLogP1.33
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[[3-(1-hydroxyethyl)-4-nitrophenyl]methyl]pyrrole-2,5-dione
CID 69254012
1-methyl-2-nitro-4-(nitromethyl)benzene
CID 14871716
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
5-[(4-methyl-3-nitrophenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91566919
N,N-dimethyl-1-(4-methyl-3-nitrophenyl)methanamine
CID 58723694
1-[[3-[1-(2,5-dioxopyrrolidin-1-yl)oxyethyl]-4-nitrophenyl]methyl]pyrrole-2,5-dione
CID 102471966
methyl-methylidene-[(4-methyl-3-nitrophenyl)methyl]-λ4-sulfane
CID 148599913
1-[(4-methyl-3-nitrophenyl)methyl]indol-5-ol
CID 139959961
2,5-dimethyl-1-[(4-methyl-3-nitrophenyl)methyl]piperazine
CID 120906202
1,4-dimethyl-2-nitrobenzene
CID 20849377
(4-methyl-3-nitrophenyl)methyl methanesulfonate
CID 20800288
1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82720069

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione (CID 102248981) is 1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione is Cc1ccc(CN2C(=O)C=CC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione?
The InChIKey is HBBNGFVDFNOVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-8-2-3-9(6-10(8)14(17)18)7-13-11(15)4-5-12(13)16/h2-6H,7H2,1H3.
What are the key properties of 1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione?
1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione has a molecular weight of 246.22 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 102248981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).