methyl (3R)-3-benzoyl-5-(2-chloro-4-nitroanilino)-4,5-dioxopentanoate

C19H15ClN2O7 — CID 98705971

IUPACmethyl (3R)-3-benzoyl-5-(2-chloro-4-nitroanilino)-4,5-dioxopentanoate
SMILESCOC(=O)C[C@@H](C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(=O)c1ccccc1
InChIInChI=1S/C19H15ClN2O7/c1-29-16(23)10-13(17(24)11-5-3-2-4-6-11)18(25)19(26)21-15-8-7-12(22(27)28)9-14(15)20/h2-9,13H,10H2,1H3,(H,21,26)/t13-/m1/s1
InChIKeyOZTJSURCAFGKAP-CYBMUJFWSA-N
MW418.79 g/mol
LogP2.82
Rot. Bonds8

About methyl (3R)-3-benzoyl-5-(2-chloro-4-nitroanilino)-4,5-dioxopentanoate

methyl (3R)-3-benzoyl-5-(2-chloro-4-nitroanilino)-4,5-dioxopentanoate (PubChem CID 98705971) has the molecular formula C19H15ClN2O7 and a molecular weight of 418.79 g/mol. Its IUPAC name is methyl (3R)-3-benzoyl-5-(2-chloro-4-nitroanilino)-4,5-dioxopentanoate.

Molecular Properties

Compound Namemethyl (3R)-3-benzoyl-5-(2-chloro-4-nitroanilino)-4,5-dioxopentanoate
PubChem CID98705971
Molecular FormulaC19H15ClN2O7
Molecular Weight418.79 g/mol
Exact Mass418.06
IUPAC Namemethyl (3R)-3-benzoyl-5-(2-chloro-4-nitroanilino)-4,5-dioxopentanoate
SMILESCOC(=O)C[C@@H](C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(=O)c1ccccc1
InChIInChI=1S/C19H15ClN2O7/c1-29-16(23)10-13(17(24)11-5-3-2-4-6-11)18(25)19(26)21-15-8-7-12(22(27)28)9-14(15)20/h2-9,13H,10H2,1H3,(H,21,26)/t13-/m1/s1
InChIKeyOZTJSURCAFGKAP-CYBMUJFWSA-N
XLogP2.82
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.79
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 42963264
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-methoxyphenyl)acetate
CID 43007850
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7796553
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 42970001
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315691
N-(2-chloro-4-nitrophenyl)-4-hydroxypentanamide
CID 79200154
(2E)-N-(2-chloro-4-nitrophenyl)-2-ethylidene-3-hydroxy-4-methylpent-3-enamide
CID 143627293
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-benzoyl-5-(2-chloro-4-nitroanilino)-4,5-dioxopentanoate?
The IUPAC name of methyl (3R)-3-benzoyl-5-(2-chloro-4-nitroanilino)-4,5-dioxopentanoate (CID 98705971) is methyl (3R)-3-benzoyl-5-(2-chloro-4-nitroanilino)-4,5-dioxopentanoate.
What is the SMILES notation for methyl (3R)-3-benzoyl-5-(2-chloro-4-nitroanilino)-4,5-dioxopentanoate?
The canonical SMILES for methyl (3R)-3-benzoyl-5-(2-chloro-4-nitroanilino)-4,5-dioxopentanoate is COC(=O)C[C@@H](C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(=O)c1ccccc1.
What is the InChIKey of methyl (3R)-3-benzoyl-5-(2-chloro-4-nitroanilino)-4,5-dioxopentanoate?
The InChIKey is OZTJSURCAFGKAP-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H15ClN2O7/c1-29-16(23)10-13(17(24)11-5-3-2-4-6-11)18(25)19(26)21-15-8-7-12(22(27)28)9-14(15)20/h2-9,13H,10H2,1H3,(H,21,26)/t13-/m1/s1.
What are the key properties of methyl (3R)-3-benzoyl-5-(2-chloro-4-nitroanilino)-4,5-dioxopentanoate?
methyl (3R)-3-benzoyl-5-(2-chloro-4-nitroanilino)-4,5-dioxopentanoate has a molecular weight of 418.79 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-benzoyl-5-(2-chloro-4-nitroanilino)-4,5-dioxopentanoate is sourced from PubChem (CID 98705971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).