[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

C17H13F2N3O7 — CID 7650672

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13F2N3O7/c1-20-11-4-2-9(6-12(11)22(25)26)16(24)27-8-15(23)21-10-3-5-13-14(7-10)29-17(18,19)28-13/h2-7,20H,8H2,1H3,(H,21,23)
InChIKeyDWWIIHULIFXYEZ-UHFFFAOYSA-N
MW409.30 g/mol
LogP2.75
Rot. Bonds6

About [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 7650672) has the molecular formula C17H13F2N3O7 and a molecular weight of 409.30 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
PubChem CID7650672
Molecular FormulaC17H13F2N3O7
Molecular Weight409.30 g/mol
Exact Mass409.07
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13F2N3O7/c1-20-11-4-2-9(6-12(11)22(25)26)16(24)27-8-15(23)21-10-3-5-13-14(7-10)29-17(18,19)28-13/h2-7,20H,8H2,1H3,(H,21,23)
InChIKeyDWWIIHULIFXYEZ-UHFFFAOYSA-N
XLogP2.75
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 4854763
3-O-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2467635
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate
CID 7868398
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7697986
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262481
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257365
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262441
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805882
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484674
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650675

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (CID 7650672) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1[N+](=O)[O-].
What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is DWWIIHULIFXYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O7/c1-20-11-4-2-9(6-12(11)22(25)26)16(24)27-8-15(23)21-10-3-5-13-14(7-10)29-17(18,19)28-13/h2-7,20H,8H2,1H3,(H,21,23).
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 409.30 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).