[2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate

C16H13ClN2O5 — CID 8633461

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccccc1Cl)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O5/c17-14-7-2-1-4-11(14)8-16(21)24-10-15(20)18-12-5-3-6-13(9-12)19(22)23/h1-7,9H,8,10H2,(H,18,20)
InChIKeyHHWZSVVAYIJPIR-UHFFFAOYSA-N
MW348.74 g/mol
LogP2.97
Rot. Bonds6

About [2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate

[2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate (PubChem CID 8633461) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
PubChem CID8633461
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccccc1Cl)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O5/c17-14-7-2-1-4-11(14)8-16(21)24-10-15(20)18-12-5-3-6-13(9-12)19(22)23/h1-7,9H,8,10H2,(H,18,20)
InChIKeyHHWZSVVAYIJPIR-UHFFFAOYSA-N
XLogP2.97
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 52.97
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

[2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 2554390
(2-anilino-2-oxoethyl) 2-(2-chlorophenyl)acetate
CID 8633215
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633503
[2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 18288310
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637
2-(2,3-dichlorophenoxy)-N-(3-nitrophenyl)acetamide
CID 2994198
[2-(3-nitroanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8535299
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633182
N-(3-nitrophenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 1311598
3-(2,3-dichlorophenyl)-N-(3-nitrophenyl)propanamide
CID 38925954
2-(2-chloro-6-methylphenoxy)-N-(3-nitrophenyl)acetamide
CID 38113149
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7833001

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate (CID 8633461) is [2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate is O=C(COC(=O)Cc1ccccc1Cl)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate?
The InChIKey is HHWZSVVAYIJPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c17-14-7-2-1-4-11(14)8-16(21)24-10-15(20)18-12-5-3-6-13(9-12)19(22)23/h1-7,9H,8,10H2,(H,18,20).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate?
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate has a molecular weight of 348.74 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate is sourced from PubChem (CID 8633461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).