[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate

C17H14Cl2N2O5 — CID 7473790

IUPAC[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14Cl2N2O5/c1-9-3-4-11(5-15(9)21(24)25)17(23)26-10(2)16(22)20-14-7-12(18)6-13(19)8-14/h3-8,10H,1-2H3,(H,20,22)/t10-/m1/s1
InChIKeyDWZNWHMMEXIWAU-SNVBAGLBSA-N
MW397.21 g/mol
LogP4.39
Rot. Bonds5

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

[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate (PubChem CID 7473790) has the molecular formula C17H14Cl2N2O5 and a molecular weight of 397.21 g/mol. Its IUPAC name is [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
PubChem CID7473790
Molecular FormulaC17H14Cl2N2O5
Molecular Weight397.21 g/mol
Exact Mass396.03
IUPAC Name[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14Cl2N2O5/c1-9-3-4-11(5-15(9)21(24)25)17(23)26-10(2)16(22)20-14-7-12(18)6-13(19)8-14/h3-8,10H,1-2H3,(H,20,22)/t10-/m1/s1
InChIKeyDWZNWHMMEXIWAU-SNVBAGLBSA-N
XLogP4.39
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
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[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473861
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768399
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
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[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
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[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
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[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
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[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7709544
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620157
[(2S)-1-amino-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2628577
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate (CID 7473790) is [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate?
The InChIKey is DWZNWHMMEXIWAU-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H14Cl2N2O5/c1-9-3-4-11(5-15(9)21(24)25)17(23)26-10(2)16(22)20-14-7-12(18)6-13(19)8-14/h3-8,10H,1-2H3,(H,20,22)/t10-/m1/s1.
What are the key properties of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate?
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate has a molecular weight of 397.21 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 7473790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).