dimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate

C18H16N2O6 — CID 59806885

IUPACdimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(N2Cc3ccc([N+](=O)[O-])cc3C2)cc1C(=O)OC
InChIInChI=1S/C18H16N2O6/c1-25-17(21)15-6-5-13(8-16(15)18(22)26-2)19-9-11-3-4-14(20(23)24)7-12(11)10-19/h3-8H,9-10H2,1-2H3
InChIKeyRERJKNOPGRGYFV-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.69
Rot. Bonds4

About dimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate

dimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate (PubChem CID 59806885) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is dimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate
PubChem CID59806885
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Namedimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(N2Cc3ccc([N+](=O)[O-])cc3C2)cc1C(=O)OC
InChIInChI=1S/C18H16N2O6/c1-25-17(21)15-6-5-13(8-16(15)18(22)26-2)19-9-11-3-4-14(20(23)24)7-12(11)10-19/h3-8H,9-10H2,1-2H3
InChIKeyRERJKNOPGRGYFV-UHFFFAOYSA-N
XLogP2.69
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate
CID 177332977
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate
CID 133422285
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
methyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate
CID 133350140
methyl 2-(cyclopropylamino)-4-nitrobenzoate
CID 142792766
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
CID 168702197
methyl 2-(2-diazoacetyl)-5-nitrobenzoate
CID 71430430
4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid
CID 138505197
2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole
CID 121375479

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate (CID 59806885) is dimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate is COC(=O)c1ccc(N2Cc3ccc([N+](=O)[O-])cc3C2)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate?
The InChIKey is RERJKNOPGRGYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-25-17(21)15-6-5-13(8-16(15)18(22)26-2)19-9-11-3-4-14(20(23)24)7-12(11)10-19/h3-8H,9-10H2,1-2H3.
What are the key properties of dimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate?
dimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate has a molecular weight of 356.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 59806885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).