[2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

C16H10F2N2O7 — CID 18193920

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)Nc1c(F)cccc1F
InChIInChI=1S/C16H10F2N2O7/c17-9-2-1-3-10(18)15(9)19-14(21)6-25-16(22)8-4-12-13(27-7-26-12)5-11(8)20(23)24/h1-5H,6-7H2,(H,19,21)
InChIKeyDDKGPIQZRSPUBE-UHFFFAOYSA-N
MW380.26 g/mol
LogP2.40
Rot. Bonds5

About [2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

[2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate (PubChem CID 18193920) has the molecular formula C16H10F2N2O7 and a molecular weight of 380.26 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
PubChem CID18193920
Molecular FormulaC16H10F2N2O7
Molecular Weight380.26 g/mol
Exact Mass380.05
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)Nc1c(F)cccc1F
InChIInChI=1S/C16H10F2N2O7/c17-9-2-1-3-10(18)15(9)19-14(21)6-25-16(22)8-4-12-13(27-7-26-12)5-11(8)20(23)24/h1-5H,6-7H2,(H,19,21)
InChIKeyDDKGPIQZRSPUBE-UHFFFAOYSA-N
XLogP2.40
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 52.40
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-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193907
[2-(2,6-diethylanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523224
[2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193937
[2-(2-methoxyanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 17469326
[2-oxo-2-(2-phenylethylamino)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193936
[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966205
[2-(2-ethylanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523500
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990272
[2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193939
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2352335
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194108
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193992

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate (CID 18193920) is [2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate is O=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)Nc1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The InChIKey is DDKGPIQZRSPUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2O7/c17-9-2-1-3-10(18)15(9)19-14(21)6-25-16(22)8-4-12-13(27-7-26-12)5-11(8)20(23)24/h1-5H,6-7H2,(H,19,21).
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
[2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate has a molecular weight of 380.26 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 18193920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).