[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate

C15H10ClN3O7 — CID 2619683

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(COC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClN3O7/c16-11-6-5-9(7-13(11)19(24)25)17-14(20)8-26-15(21)10-3-1-2-4-12(10)18(22)23/h1-7H,8H2,(H,17,20)
InChIKeyOEPGLPVCJSEGNO-UHFFFAOYSA-N
MW379.71 g/mol
LogP2.95
Rot. Bonds6

About [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate (PubChem CID 2619683) has the molecular formula C15H10ClN3O7 and a molecular weight of 379.71 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
PubChem CID2619683
Molecular FormulaC15H10ClN3O7
Molecular Weight379.71 g/mol
Exact Mass379.02
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(COC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClN3O7/c16-11-6-5-9(7-13(11)19(24)25)17-14(20)8-26-15(21)10-3-1-2-4-12(10)18(22)23/h1-7H,8H2,(H,17,20)
InChIKeyOEPGLPVCJSEGNO-UHFFFAOYSA-N
XLogP2.95
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.71
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621905
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612383
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7801554
[2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864342
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 9454754
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate
CID 9454763
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-nitrobenzoate
CID 7463573
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-phenylfuran-2-carboxylate
CID 27187265
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631426
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2686440
(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2504928
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835632

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate (CID 2619683) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate is O=C(COC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is OEPGLPVCJSEGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O7/c16-11-6-5-9(7-13(11)19(24)25)17-14(20)8-26-15(21)10-3-1-2-4-12(10)18(22)23/h1-7H,8H2,(H,17,20).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 379.71 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 2619683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).