[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C17H12ClN3O9 — CID 29483188

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H12ClN3O9/c18-11-5-9(20(24)25)1-2-12(11)19-16(22)8-30-17(23)10-6-14-15(29-4-3-28-14)7-13(10)21(26)27/h1-2,5-7H,3-4,8H2,(H,19,22)
InChIKeyHEUHHOMMZQFDJW-UHFFFAOYSA-N
MW437.75 g/mol
LogP2.72
Rot. Bonds6

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 29483188) has the molecular formula C17H12ClN3O9 and a molecular weight of 437.75 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID29483188
Molecular FormulaC17H12ClN3O9
Molecular Weight437.75 g/mol
Exact Mass437.03
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H12ClN3O9/c18-11-5-9(20(24)25)1-2-12(11)19-16(22)8-30-17(23)10-6-14-15(29-4-3-28-14)7-13(10)21(26)27/h1-2,5-7H,3-4,8H2,(H,19,22)
InChIKeyHEUHHOMMZQFDJW-UHFFFAOYSA-N
XLogP2.72
TPSA160.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.75
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

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Related Compounds

[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966205
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966218
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012012
[2-(2-ethylanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523500
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419100
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55385834
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303
[2-(2,6-diethylanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523224
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3577084
N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3835365

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 29483188) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is O=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is HEUHHOMMZQFDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O9/c18-11-5-9(20(24)25)1-2-12(11)19-16(22)8-30-17(23)10-6-14-15(29-4-3-28-14)7-13(10)21(26)27/h1-2,5-7H,3-4,8H2,(H,19,22).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 437.75 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 29483188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).