formic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione

C17H14N2O6 — CID 178053147

IUPACformic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione
SMILESCc1cccc(CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1.O=CO
InChIInChI=1S/C16H12N2O4.CH2O2/c1-10-4-2-5-11(8-10)9-17-15(19)12-6-3-7-13(18(21)22)14(12)16(17)20;2-1-3/h2-8H,9H2,1H3;1H,(H,2,3)
InChIKeyUVAIAVVEBOEZEB-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.40
Rot. Bonds3

About formic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione

formic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione (PubChem CID 178053147) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is formic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Nameformic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione
PubChem CID178053147
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Nameformic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione
SMILESCc1cccc(CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1.O=CO
InChIInChI=1S/C16H12N2O4.CH2O2/c1-10-4-2-5-11(8-10)9-17-15(19)12-6-3-7-13(18(21)22)14(12)16(17)20;2-1-3/h2-8H,9H2,1H3;1H,(H,2,3)
InChIKeyUVAIAVVEBOEZEB-UHFFFAOYSA-N
XLogP2.40
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

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Related Compounds

4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
CID 11000528
2-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-nitroisoindole-1,3-dione
CID 9119589
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
2-[2-(3,5-dimethylphenoxy)ethyl]-4-nitroisoindole-1,3-dione
CID 18171186
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione
CID 78912076
2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione
CID 765164
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
(5E)-3-[(3-methylphenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]imidazolidine-2,4-dione
CID 126238521
2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione
CID 2460910
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472

Frequently Asked Questions

What is the IUPAC name of formic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of formic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione (CID 178053147) is formic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for formic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for formic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione is Cc1cccc(CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1.O=CO.
What is the InChIKey of formic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione?
The InChIKey is UVAIAVVEBOEZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4.CH2O2/c1-10-4-2-5-11(8-10)9-17-15(19)12-6-3-7-13(18(21)22)14(12)16(17)20;2-1-3/h2-8H,9H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione?
formic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione has a molecular weight of 342.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 178053147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).