[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate

C17H15ClN2O5 — CID 18148870

IUPAC[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESCc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O5/c1-10-7-8-12(18)9-14(10)19-16(21)11(2)25-17(22)13-5-3-4-6-15(13)20(23)24/h3-9,11H,1-2H3,(H,19,21)
InChIKeyASXWJXWYWXVCSB-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.74
Rot. Bonds5

About [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate

[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate (PubChem CID 18148870) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate.

Molecular Properties

Compound Name[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
PubChem CID18148870
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESCc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O5/c1-10-7-8-12(18)9-14(10)19-16(21)11(2)25-17(22)13-5-3-4-6-15(13)20(23)24/h3-9,11H,1-2H3,(H,19,21)
InChIKeyASXWJXWYWXVCSB-UHFFFAOYSA-N
XLogP3.74
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.74
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

[1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18083315
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7709544
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 43042529
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508353
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564402
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148864
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976670
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18091804
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30822885
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512676
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate
CID 2602567
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate?
The IUPAC name of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate (CID 18148870) is [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate.
What is the SMILES notation for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate?
The canonical SMILES for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate is Cc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate?
The InChIKey is ASXWJXWYWXVCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-10-7-8-12(18)9-14(10)19-16(21)11(2)25-17(22)13-5-3-4-6-15(13)20(23)24/h3-9,11H,1-2H3,(H,19,21).
What are the key properties of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate?
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate has a molecular weight of 362.77 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate is sourced from PubChem (CID 18148870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).