[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate

C18H17ClN2O5 — CID 8631755

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)Cc2ccccc2Cl)c1C
InChIInChI=1S/C18H17ClN2O5/c1-11-7-8-15(21(24)25)18(12(11)2)20-16(22)10-26-17(23)9-13-5-3-4-6-14(13)19/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyOVRQBOHDNCYYBU-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.59
Rot. Bonds6

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate (PubChem CID 8631755) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
PubChem CID8631755
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)Cc2ccccc2Cl)c1C
InChIInChI=1S/C18H17ClN2O5/c1-11-7-8-15(21(24)25)18(12(11)2)20-16(22)10-26-17(23)9-13-5-3-4-6-14(13)19/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyOVRQBOHDNCYYBU-UHFFFAOYSA-N
XLogP3.59
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.59
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-(2-chlorophenoxy)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 7815730
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 8731416
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844454
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7833001
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate
CID 8752596
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525096
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846550
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984536
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838136
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7775989
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633182
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133198

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate (CID 8631755) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate is Cc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)Cc2ccccc2Cl)c1C.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate?
The InChIKey is OVRQBOHDNCYYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-11-7-8-15(21(24)25)18(12(11)2)20-16(22)10-26-17(23)9-13-5-3-4-6-14(13)19/h3-8H,9-10H2,1-2H3,(H,20,22).
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate has a molecular weight of 376.80 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate is sourced from PubChem (CID 8631755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).