[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate

C18H18N2O5 — CID 7968311

IUPAC[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C18H18N2O5/c1-11-7-6-8-14(12(11)2)18(22)25-13(3)17(21)19-15-9-4-5-10-16(15)20(23)24/h4-10,13H,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyUSJIINVJFSSZMO-ZDUSSCGKSA-N
MW342.35 g/mol
LogP3.40
Rot. Bonds5

About [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate (PubChem CID 7968311) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
PubChem CID7968311
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C18H18N2O5/c1-11-7-6-8-14(12(11)2)18(22)25-13(3)17(21)19-15-9-4-5-10-16(15)20(23)24/h4-10,13H,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyUSJIINVJFSSZMO-ZDUSSCGKSA-N
XLogP3.40
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.40
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

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725037
2-(2,3-dimethylphenoxy)-N-(2-nitrophenyl)propanamide
CID 53266753
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572120
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572118
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 46814038
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927193
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 7950334
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658630
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7982032
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382319
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612386
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908226

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate?
The IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate (CID 7968311) is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate.
What is the SMILES notation for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate?
The canonical SMILES for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate is Cc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c1C.
What is the InChIKey of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate?
The InChIKey is USJIINVJFSSZMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-11-7-6-8-14(12(11)2)18(22)25-13(3)17(21)19-15-9-4-5-10-16(15)20(23)24/h4-10,13H,1-3H3,(H,19,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate?
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate has a molecular weight of 342.35 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate is sourced from PubChem (CID 7968311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).