[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate

C16H13ClN2O6 — CID 7485772

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN2O6/c1-24-14-5-3-2-4-11(14)16(21)25-9-15(20)18-12-7-6-10(17)8-13(12)19(22)23/h2-8H,9H2,1H3,(H,18,20)
InChIKeyDIABVQOTVKEVQJ-UHFFFAOYSA-N
MW364.74 g/mol
LogP3.05
Rot. Bonds6

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate (PubChem CID 7485772) has the molecular formula C16H13ClN2O6 and a molecular weight of 364.74 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
PubChem CID7485772
Molecular FormulaC16H13ClN2O6
Molecular Weight364.74 g/mol
Exact Mass364.05
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN2O6/c1-24-14-5-3-2-4-11(14)16(21)25-9-15(20)18-12-7-6-10(17)8-13(12)19(22)23/h2-8H,9H2,1H3,(H,18,20)
InChIKeyDIABVQOTVKEVQJ-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-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838249
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55405046
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867739
[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-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 46811996
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate
CID 7864396
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798270
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619519

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate (CID 7485772) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate is COc1ccccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate?
The InChIKey is DIABVQOTVKEVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O6/c1-24-14-5-3-2-4-11(14)16(21)25-9-15(20)18-12-7-6-10(17)8-13(12)19(22)23/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate 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-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate is sourced from PubChem (CID 7485772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).