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

C17H12F2N2O7 — CID 18092088

IUPAC[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCC(OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C17H12F2N2O7/c1-8(16(22)20-12-4-9(18)2-3-11(12)19)28-17(23)10-5-14-15(27-7-26-14)6-13(10)21(24)25/h2-6,8H,7H2,1H3,(H,20,22)
InChIKeyYYBRRPKNHBHOSW-UHFFFAOYSA-N
MW394.29 g/mol
LogP2.79
Rot. Bonds5

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

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate (PubChem CID 18092088) has the molecular formula C17H12F2N2O7 and a molecular weight of 394.29 g/mol. Its IUPAC name is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
PubChem CID18092088
Molecular FormulaC17H12F2N2O7
Molecular Weight394.29 g/mol
Exact Mass394.06
IUPAC Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCC(OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C17H12F2N2O7/c1-8(16(22)20-12-4-9(18)2-3-11(12)19)28-17(23)10-5-14-15(27-7-26-14)6-13(10)21(24)25/h2-6,8H,7H2,1H3,(H,20,22)
InChIKeyYYBRRPKNHBHOSW-UHFFFAOYSA-N
XLogP2.79
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 52.79
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

[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940039
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194045
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523432
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8939925
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194060
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512676
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716562
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966224
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958767
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540281
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738422
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540288

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate (CID 18092088) is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate is CC(OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The InChIKey is YYBRRPKNHBHOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O7/c1-8(16(22)20-12-4-9(18)2-3-11(12)19)28-17(23)10-5-14-15(27-7-26-14)6-13(10)21(24)25/h2-6,8H,7H2,1H3,(H,20,22).
What are the key properties of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate?
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate has a molecular weight of 394.29 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 18092088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).