2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate

C16H9N2O6- — CID 6943725

IUPAC2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)c2ccc(C(=O)[O-])cc2C1=O
InChIInChI=1S/C16H10N2O6/c1-8-2-4-10(18(23)24)7-13(8)17-14(19)11-5-3-9(16(21)22)6-12(11)15(17)20/h2-7H,1H3,(H,21,22)/p-1
InChIKeyPKJAHSJIWCHJMH-UHFFFAOYSA-M
MW325.26 g/mol
LogP1.07
Rot. Bonds3

About 2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate

2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 6943725) has the molecular formula C16H9N2O6- and a molecular weight of 325.26 g/mol. Its IUPAC name is 2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID6943725
Molecular FormulaC16H9N2O6-
Molecular Weight325.26 g/mol
Exact Mass325.05
IUPAC Name2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)c2ccc(C(=O)[O-])cc2C1=O
InChIInChI=1S/C16H10N2O6/c1-8-2-4-10(18(23)24)7-13(8)17-14(19)11-5-3-9(16(21)22)6-12(11)15(17)20/h2-7H,1H3,(H,21,22)/p-1
InChIKeyPKJAHSJIWCHJMH-UHFFFAOYSA-M
XLogP1.07
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5124133
2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate
CID 7123042
3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
CID 2262954
2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate
CID 7284933
2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7070856
2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione
CID 1034979
2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6990160
(3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5096381
3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
CID 5060209
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
2-(5-fluoro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23792936
5-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 140839777

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 6943725) is 2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc([N+](=O)[O-])cc1N1C(=O)c2ccc(C(=O)[O-])cc2C1=O.
What is the InChIKey of 2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is PKJAHSJIWCHJMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H10N2O6/c1-8-2-4-10(18(23)24)7-13(8)17-14(19)11-5-3-9(16(21)22)6-12(11)15(17)20/h2-7H,1H3,(H,21,22)/p-1.
What are the key properties of 2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 325.26 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 6943725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).