[(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate

C17H15N3O7 — CID 7709474

IUPAC[(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
SMILESCc1c([N+](=O)[O-])cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O7/c1-10-14(19(23)24)8-12(9-15(10)20(25)26)17(22)27-11(2)16(21)18-13-6-4-3-5-7-13/h3-9,11H,1-2H3,(H,18,21)/t11-/m1/s1
InChIKeyRGOZKJZHGLXJFG-LLVKDONJSA-N
MW373.32 g/mol
LogP3.00
Rot. Bonds6

About [(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate

[(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate (PubChem CID 7709474) has the molecular formula C17H15N3O7 and a molecular weight of 373.32 g/mol. Its IUPAC name is [(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
PubChem CID7709474
Molecular FormulaC17H15N3O7
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC Name[(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
SMILESCc1c([N+](=O)[O-])cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O7/c1-10-14(19(23)24)8-12(9-15(10)20(25)26)17(22)27-11(2)16(21)18-13-6-4-3-5-7-13/h3-9,11H,1-2H3,(H,18,21)/t11-/m1/s1
InChIKeyRGOZKJZHGLXJFG-LLVKDONJSA-N
XLogP3.00
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
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

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
CID 4570787
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257374
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649941
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649940
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473861
[(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 26002721
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 7725908
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759697
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473840
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781535
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257267

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate?
The IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate (CID 7709474) is [(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate.
What is the SMILES notation for [(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate?
The canonical SMILES for [(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate is Cc1c([N+](=O)[O-])cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate?
The InChIKey is RGOZKJZHGLXJFG-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15N3O7/c1-10-14(19(23)24)8-12(9-15(10)20(25)26)17(22)27-11(2)16(21)18-13-6-4-3-5-7-13/h3-9,11H,1-2H3,(H,18,21)/t11-/m1/s1.
What are the key properties of [(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate?
[(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate has a molecular weight of 373.32 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate is sourced from PubChem (CID 7709474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).