2-methyl-1,3-dihydroisoindol-4-amine;2-methyl-4-nitroisoindole-1,3-dione

C18H18N4O4 — CID 159936134

IUPAC2-methyl-1,3-dihydroisoindol-4-amine;2-methyl-4-nitroisoindole-1,3-dione
SMILESCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.CN1Cc2cccc(N)c2C1
InChIInChI=1S/C9H6N2O4.C9H12N2/c1-10-8(12)5-3-2-4-6(11(14)15)7(5)9(10)13;1-11-5-7-3-2-4-9(10)8(7)6-11/h2-4H,1H3;2-4H,5-6,10H2,1H3
InChIKeyOAGUIYYQCJLCEG-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.03
Rot. Bonds1

About 2-methyl-1,3-dihydroisoindol-4-amine;2-methyl-4-nitroisoindole-1,3-dione

2-methyl-1,3-dihydroisoindol-4-amine;2-methyl-4-nitroisoindole-1,3-dione (PubChem CID 159936134) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-methyl-1,3-dihydroisoindol-4-amine;2-methyl-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-1,3-dihydroisoindol-4-amine;2-methyl-4-nitroisoindole-1,3-dione
PubChem CID159936134
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name2-methyl-1,3-dihydroisoindol-4-amine;2-methyl-4-nitroisoindole-1,3-dione
SMILESCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.CN1Cc2cccc(N)c2C1
InChIInChI=1S/C9H6N2O4.C9H12N2/c1-10-8(12)5-3-2-4-6(11(14)15)7(5)9(10)13;1-11-5-7-3-2-4-9(10)8(7)6-11/h2-4H,1H3;2-4H,5-6,10H2,1H3
InChIKeyOAGUIYYQCJLCEG-UHFFFAOYSA-N
XLogP2.03
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-1,3-dihydroisoindol-4-amine;2-methyl-4-nitroisoindole-1,3-dione with MolForge

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Related Compounds

methane;2-methylbenzo[de]isoquinoline-1,3-dione;2-methyl-4-nitroisoindole-1,3-dione;2-methylpyrrolo[3,4-c]pyridine-1,3-dione
CID 159118149
2-tert-butyl-4-nitroisoindole-1,3-dione
CID 5220044
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
CID 10805414
2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 103080370
2-(1-methylindol-5-yl)-7-nitro-3H-isoindol-1-one
CID 42598905
ethane;2-methyl-1,3-dihydroisoindole;2-methylisoindole-1,3-dione;1-methylpyrrolidine
CID 158129896
7-nitro-2-pentyl-3H-isoindol-1-one
CID 143586862
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione
CID 90008525
2-[(3R)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
CID 58708265
2-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524482

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-dihydroisoindol-4-amine;2-methyl-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-methyl-1,3-dihydroisoindol-4-amine;2-methyl-4-nitroisoindole-1,3-dione (CID 159936134) is 2-methyl-1,3-dihydroisoindol-4-amine;2-methyl-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-methyl-1,3-dihydroisoindol-4-amine;2-methyl-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-methyl-1,3-dihydroisoindol-4-amine;2-methyl-4-nitroisoindole-1,3-dione is CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.CN1Cc2cccc(N)c2C1.
What is the InChIKey of 2-methyl-1,3-dihydroisoindol-4-amine;2-methyl-4-nitroisoindole-1,3-dione?
The InChIKey is OAGUIYYQCJLCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4.C9H12N2/c1-10-8(12)5-3-2-4-6(11(14)15)7(5)9(10)13;1-11-5-7-3-2-4-9(10)8(7)6-11/h2-4H,1H3;2-4H,5-6,10H2,1H3.
What are the key properties of 2-methyl-1,3-dihydroisoindol-4-amine;2-methyl-4-nitroisoindole-1,3-dione?
2-methyl-1,3-dihydroisoindol-4-amine;2-methyl-4-nitroisoindole-1,3-dione has a molecular weight of 354.37 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-dihydroisoindol-4-amine;2-methyl-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 159936134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).