[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate

C17H17N3O7 — CID 7879506

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CNC(=O)c2ccco2)c1C
InChIInChI=1S/C17H17N3O7/c1-10-5-6-12(20(24)25)16(11(10)2)19-14(21)9-27-15(22)8-18-17(23)13-4-3-7-26-13/h3-7H,8-9H2,1-2H3,(H,18,23)(H,19,21)
InChIKeyVFDUUUJNNFXQRA-UHFFFAOYSA-N
MW375.34 g/mol
LogP1.72
Rot. Bonds7

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate (PubChem CID 7879506) has the molecular formula C17H17N3O7 and a molecular weight of 375.34 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
PubChem CID7879506
Molecular FormulaC17H17N3O7
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CNC(=O)c2ccco2)c1C
InChIInChI=1S/C17H17N3O7/c1-10-5-6-12(20(24)25)16(11(10)2)19-14(21)9-27-15(22)8-18-17(23)13-4-3-7-26-13/h3-7H,8-9H2,1-2H3,(H,18,23)(H,19,21)
InChIKeyVFDUUUJNNFXQRA-UHFFFAOYSA-N
XLogP1.72
TPSA140.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
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-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 7571064
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 7879587
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 7880275
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 7879716
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8631755
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844454
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984536
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846550
[2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 2185288
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate
CID 8752596
[2-(2-fluoroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 7880328
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525096

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate (CID 7879506) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate is Cc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CNC(=O)c2ccco2)c1C.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate?
The InChIKey is VFDUUUJNNFXQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O7/c1-10-5-6-12(20(24)25)16(11(10)2)19-14(21)9-27-15(22)8-18-17(23)13-4-3-7-26-13/h3-7H,8-9H2,1-2H3,(H,18,23)(H,19,21).
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate has a molecular weight of 375.34 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate is sourced from PubChem (CID 7879506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).