[4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate

C22H14N2O6 — CID 19181898

IUPAC[4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H14N2O6/c1-13-12-14(6-11-19(13)24(28)29)22(27)30-16-9-7-15(8-10-16)23-20(25)17-4-2-3-5-18(17)21(23)26/h2-12H,1H3
InChIKeyNXIHBANRLPIEIF-UHFFFAOYSA-N
MW402.36 g/mol
LogP3.92
Rot. Bonds4

About [4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate

[4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate (PubChem CID 19181898) has the molecular formula C22H14N2O6 and a molecular weight of 402.36 g/mol. Its IUPAC name is [4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate
PubChem CID19181898
Molecular FormulaC22H14N2O6
Molecular Weight402.36 g/mol
Exact Mass402.09
IUPAC Name[4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H14N2O6/c1-13-12-14(6-11-19(13)24(28)29)22(27)30-16-9-7-15(8-10-16)23-20(25)17-4-2-3-5-18(17)21(23)26/h2-12H,1H3
InChIKeyNXIHBANRLPIEIF-UHFFFAOYSA-N
XLogP3.92
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 53.92
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate
CID 7759660
(4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 626418
(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
CID 1194547
[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3094255
[4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate
CID 8867383
phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5096249
(2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1217603
(4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate
CID 733897
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate
CID 19181569
(4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 19132744
(3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5096381

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate (CID 19181898) is [4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate?
The InChIKey is NXIHBANRLPIEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O6/c1-13-12-14(6-11-19(13)24(28)29)22(27)30-16-9-7-15(8-10-16)23-20(25)17-4-2-3-5-18(17)21(23)26/h2-12H,1H3.
What are the key properties of [4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate?
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate has a molecular weight of 402.36 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 19181898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).