(2-methoxy-5-nitrophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate

C19H16N2O7 — CID 55307194

IUPAC(2-methoxy-5-nitrophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C19H16N2O7/c1-27-16-6-5-15(21(25)26)10-13(16)11-28-19(24)12-3-2-4-14(9-12)20-17(22)7-8-18(20)23/h2-6,9-10H,7-8,11H2,1H3
InChIKeyDHJHZBDFZQGXTN-UHFFFAOYSA-N
MW384.34 g/mol
LogP2.61
Rot. Bonds6

About (2-methoxy-5-nitrophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate

(2-methoxy-5-nitrophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 55307194) has the molecular formula C19H16N2O7 and a molecular weight of 384.34 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID55307194
Molecular FormulaC19H16N2O7
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Name(2-methoxy-5-nitrophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C19H16N2O7/c1-27-16-6-5-15(21(25)26)10-13(16)11-28-19(24)12-3-2-4-14(9-12)20-17(22)7-8-18(20)23/h2-6,9-10H,7-8,11H2,1H3
InChIKeyDHJHZBDFZQGXTN-UHFFFAOYSA-N
XLogP2.61
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.61
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dimethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808611
(5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204550
(5-chloro-2-methoxyphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731766
(2-methoxyphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204277
(2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 42983402
(3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307116
(5-methyl-1,2-oxazol-3-yl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8951854
(2-methoxy-5-nitrophenyl)methyl 1H-pyrazole-5-carboxylate
CID 47035286
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-hydroxy-5-nitrophenyl)benzamide
CID 17342490
(2,5-dimethoxyphenyl)methyl 3-methoxybenzoate
CID 18155855
(2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate
CID 31682750
(3S)-1-(3-acetylphenyl)-3-(2-methoxy-5-nitroanilino)pyrrolidine-2,5-dione
CID 8891436

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of (2-methoxy-5-nitrophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 55307194) is (2-methoxy-5-nitrophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for (2-methoxy-5-nitrophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate is COc1ccc([N+](=O)[O-])cc1COC(=O)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of (2-methoxy-5-nitrophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is DHJHZBDFZQGXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O7/c1-27-16-6-5-15(21(25)26)10-13(16)11-28-19(24)12-3-2-4-14(9-12)20-17(22)7-8-18(20)23/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of (2-methoxy-5-nitrophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
(2-methoxy-5-nitrophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 384.34 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 55307194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).