2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione

C16H12N4O6 — CID 5202744

IUPAC2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione
SMILESCc1ccc(NCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N4O6/c1-9-2-3-10(6-14(9)20(25)26)17-8-18-15(21)12-5-4-11(19(23)24)7-13(12)16(18)22/h2-7,17H,8H2,1H3
InChIKeyJRYSXRJFMILYNU-UHFFFAOYSA-N
MW356.29 g/mol
LogP2.48
Rot. Bonds5

About 2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione

2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione (PubChem CID 5202744) has the molecular formula C16H12N4O6 and a molecular weight of 356.29 g/mol. Its IUPAC name is 2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione
PubChem CID5202744
Molecular FormulaC16H12N4O6
Molecular Weight356.29 g/mol
Exact Mass356.08
IUPAC Name2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione
SMILESCc1ccc(NCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N4O6/c1-9-2-3-10(6-14(9)20(25)26)17-8-18-15(21)12-5-4-11(19(23)24)7-13(12)16(18)22/h2-7,17H,8H2,1H3
InChIKeyJRYSXRJFMILYNU-UHFFFAOYSA-N
XLogP2.48
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
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'}

Analyze 2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione with MolForge

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Related Compounds

2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione
CID 1373043
butyl 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoate
CID 2301689
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione
CID 21177353
tert-butyl N-[2-[4-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108916984
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline
CID 170118098
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
1-tert-butyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890112
N-[2-(dimethylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839142
1-(4-chloro-3-nitrophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890151
4-methyl-3-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79362731

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione (CID 5202744) is 2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione is Cc1ccc(NCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione?
The InChIKey is JRYSXRJFMILYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O6/c1-9-2-3-10(6-14(9)20(25)26)17-8-18-15(21)12-5-4-11(19(23)24)7-13(12)16(18)22/h2-7,17H,8H2,1H3.
What are the key properties of 2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione?
2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione has a molecular weight of 356.29 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 5202744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).