1-O-ethyl 5-O-methyl 4-methylidene-2-nitro-3-(2-nitrophenyl)pentanedioate

C15H16N2O8 — CID 101418654

IUPAC1-O-ethyl 5-O-methyl 4-methylidene-2-nitro-3-(2-nitrophenyl)pentanedioate
SMILESC=C(C(=O)OC)C(c1ccccc1[N+](=O)[O-])C(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C15H16N2O8/c1-4-25-15(19)13(17(22)23)12(9(2)14(18)24-3)10-7-5-6-8-11(10)16(20)21/h5-8,12-13H,2,4H2,1,3H3
InChIKeyGSXCOKNHZFEURK-UHFFFAOYSA-N
MW352.30 g/mol
LogP1.62
Rot. Bonds8

About 1-O-ethyl 5-O-methyl 4-methylidene-2-nitro-3-(2-nitrophenyl)pentanedioate

1-O-ethyl 5-O-methyl 4-methylidene-2-nitro-3-(2-nitrophenyl)pentanedioate (PubChem CID 101418654) has the molecular formula C15H16N2O8 and a molecular weight of 352.30 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 4-methylidene-2-nitro-3-(2-nitrophenyl)pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 4-methylidene-2-nitro-3-(2-nitrophenyl)pentanedioate
PubChem CID101418654
Molecular FormulaC15H16N2O8
Molecular Weight352.30 g/mol
Exact Mass352.09
IUPAC Name1-O-ethyl 5-O-methyl 4-methylidene-2-nitro-3-(2-nitrophenyl)pentanedioate
SMILESC=C(C(=O)OC)C(c1ccccc1[N+](=O)[O-])C(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C15H16N2O8/c1-4-25-15(19)13(17(22)23)12(9(2)14(18)24-3)10-7-5-6-8-11(10)16(20)21/h5-8,12-13H,2,4H2,1,3H3
InChIKeyGSXCOKNHZFEURK-UHFFFAOYSA-N
XLogP1.62
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
1-O-ethyl 5-O-methyl (2E)-2-(1-hydrazinylethylidene)-3-(2-nitrophenyl)-4-oxopentanedioate
CID 10642570
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
CID 7056744
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one
CID 10988217
(1S)-3-methoxy-1-(2-nitrophenyl)but-3-en-1-ol
CID 101169097

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl 4-methylidene-2-nitro-3-(2-nitrophenyl)pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl 4-methylidene-2-nitro-3-(2-nitrophenyl)pentanedioate (CID 101418654) is 1-O-ethyl 5-O-methyl 4-methylidene-2-nitro-3-(2-nitrophenyl)pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 4-methylidene-2-nitro-3-(2-nitrophenyl)pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 4-methylidene-2-nitro-3-(2-nitrophenyl)pentanedioate is C=C(C(=O)OC)C(c1ccccc1[N+](=O)[O-])C(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of 1-O-ethyl 5-O-methyl 4-methylidene-2-nitro-3-(2-nitrophenyl)pentanedioate?
The InChIKey is GSXCOKNHZFEURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O8/c1-4-25-15(19)13(17(22)23)12(9(2)14(18)24-3)10-7-5-6-8-11(10)16(20)21/h5-8,12-13H,2,4H2,1,3H3.
What are the key properties of 1-O-ethyl 5-O-methyl 4-methylidene-2-nitro-3-(2-nitrophenyl)pentanedioate?
1-O-ethyl 5-O-methyl 4-methylidene-2-nitro-3-(2-nitrophenyl)pentanedioate has a molecular weight of 352.30 g/mol, XLogP of 1.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 4-methylidene-2-nitro-3-(2-nitrophenyl)pentanedioate is sourced from PubChem (CID 101418654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).