[1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate

C17H15ClN2O5 — CID 18083315

IUPAC[1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCc1ccccc1NC(=O)C(C)OC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O5/c1-10-5-3-4-6-14(10)19-16(21)11(2)25-17(22)13-8-7-12(18)9-15(13)20(23)24/h3-9,11H,1-2H3,(H,19,21)
InChIKeyXIHHPRZHJDUSAY-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.74
Rot. Bonds5

About [1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate

[1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate (PubChem CID 18083315) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is [1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
PubChem CID18083315
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name[1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCc1ccccc1NC(=O)C(C)OC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O5/c1-10-5-3-4-6-14(10)19-16(21)11(2)25-17(22)13-8-7-12(18)9-15(13)20(23)24/h3-9,11H,1-2H3,(H,19,21)
InChIKeyXIHHPRZHJDUSAY-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-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148870
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512676
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508353
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16796768
[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16962610
[1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate
CID 16958940
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512261
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787396
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7709544
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16958926
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 43042529

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate (CID 18083315) is [1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate is Cc1ccccc1NC(=O)C(C)OC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The InChIKey is XIHHPRZHJDUSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-10-5-3-4-6-14(10)19-16(21)11(2)25-17(22)13-8-7-12(18)9-15(13)20(23)24/h3-9,11H,1-2H3,(H,19,21).
What are the key properties of [1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-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-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 18083315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).