[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate

C16H13ClN2O6 — CID 7484411

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O6/c1-24-12-6-7-13(14(8-12)19(22)23)18-15(20)9-25-16(21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,18,20)
InChIKeyPTAVASKUCFKAEH-UHFFFAOYSA-N
MW364.74 g/mol
LogP3.05
Rot. Bonds6

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate (PubChem CID 7484411) has the molecular formula C16H13ClN2O6 and a molecular weight of 364.74 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
PubChem CID7484411
Molecular FormulaC16H13ClN2O6
Molecular Weight364.74 g/mol
Exact Mass364.05
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O6/c1-24-12-6-7-13(14(8-12)19(22)23)18-15(20)9-25-16(21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,18,20)
InChIKeyPTAVASKUCFKAEH-UHFFFAOYSA-N
XLogP3.05
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.74
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 9067592
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8001693
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7787669
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7483993
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193519
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969518
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798270
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 3351194
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648323
2-(2-bromo-4-chlorophenoxy)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 19202489
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568555
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7759460

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate (CID 7484411) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate is COc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate?
The InChIKey is PTAVASKUCFKAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O6/c1-24-12-6-7-13(14(8-12)19(22)23)18-15(20)9-25-16(21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate has a molecular weight of 364.74 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate is sourced from PubChem (CID 7484411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).