(2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate

C23H16N2O6 — CID 126184488

IUPAC(2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H16N2O6/c1-14-10-11-15(23(28)31-13-16-6-2-5-9-19(16)25(29)30)12-20(14)24-21(26)17-7-3-4-8-18(17)22(24)27/h2-12H,13H2,1H3
InChIKeyLDTRXAFQEVOHAI-UHFFFAOYSA-N
MW416.39 g/mol
LogP4.06
Rot. Bonds5

About (2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate

(2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate (PubChem CID 126184488) has the molecular formula C23H16N2O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate
PubChem CID126184488
Molecular FormulaC23H16N2O6
Molecular Weight416.39 g/mol
Exact Mass416.10
IUPAC Name(2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H16N2O6/c1-14-10-11-15(23(28)31-13-16-6-2-5-9-19(16)25(29)30)12-20(14)24-21(26)17-7-3-4-8-18(17)22(24)27/h2-12H,13H2,1H3
InChIKeyLDTRXAFQEVOHAI-UHFFFAOYSA-N
XLogP4.06
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 54.06
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-nitrophenyl)methyl 1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate
CID 126186969
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate
CID 7759660
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693
(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate
CID 2628635
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185444
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 1213989
(2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 9318976
(2-nitrophenyl)methyl 4-propan-2-yloxybenzoate
CID 7193290
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-methyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126188495

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate?
The IUPAC name of (2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate (CID 126184488) is (2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate.
What is the SMILES notation for (2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate?
The canonical SMILES for (2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate is Cc1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate?
The InChIKey is LDTRXAFQEVOHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O6/c1-14-10-11-15(23(28)31-13-16-6-2-5-9-19(16)25(29)30)12-20(14)24-21(26)17-7-3-4-8-18(17)22(24)27/h2-12H,13H2,1H3.
What are the key properties of (2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate?
(2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate has a molecular weight of 416.39 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate is sourced from PubChem (CID 126184488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).