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

C19H19N3O4 — CID 9279989

IUPAC2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-nitroisoindole-1,3-dione
SMILESCc1ccc(CN(C)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C)c1
InChIInChI=1S/C19H19N3O4/c1-12-4-5-14(13(2)8-12)10-20(3)11-21-18(23)16-7-6-15(22(25)26)9-17(16)19(21)24/h4-9H,10-11H2,1-3H3
InChIKeyAYHAIOMWJQCONF-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.90
Rot. Bonds5

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

2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-nitroisoindole-1,3-dione (PubChem CID 9279989) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-nitroisoindole-1,3-dione
PubChem CID9279989
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-nitroisoindole-1,3-dione
SMILESCc1ccc(CN(C)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C)c1
InChIInChI=1S/C19H19N3O4/c1-12-4-5-14(13(2)8-12)10-20(3)11-21-18(23)16-7-6-15(22(25)26)9-17(16)19(21)24/h4-9H,10-11H2,1-3H3
InChIKeyAYHAIOMWJQCONF-UHFFFAOYSA-N
XLogP2.90
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 2-[(4-methylphenyl)sulfonyl-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]amino]acetate
CID 23238804
N-[2-(dimethylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839142
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
CID 19593559
N-[(2,4-dimethylphenyl)methyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9228031
2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
CID 2706843
3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal
CID 63040575
2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
CID 22502087
2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796898
2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
CID 52634717
2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione
CID 5202744

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-nitroisoindole-1,3-dione (CID 9279989) is 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-nitroisoindole-1,3-dione is Cc1ccc(CN(C)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C)c1.
What is the InChIKey of 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-nitroisoindole-1,3-dione?
The InChIKey is AYHAIOMWJQCONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-12-4-5-14(13(2)8-12)10-20(3)11-21-18(23)16-7-6-15(22(25)26)9-17(16)19(21)24/h4-9H,10-11H2,1-3H3.
What are the key properties of 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-nitroisoindole-1,3-dione?
2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-nitroisoindole-1,3-dione has a molecular weight of 353.38 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 9279989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).