diethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate

C16H19NO6 — CID 101497480

IUPACdiethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate
SMILESC=C(C(=O)OCC)C(C(=O)OCC)C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C16H19NO6/c1-4-22-15(18)11(3)13(16(19)23-5-2)14(17(20)21)12-9-7-6-8-10-12/h6-10,13-14H,3-5H2,1-2H3
InChIKeyZNCPHYDRQRQDDP-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.30
Rot. Bonds8

About diethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate

diethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate (PubChem CID 101497480) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is diethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate.

Molecular Properties

Compound Namediethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate
PubChem CID101497480
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Namediethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate
SMILESC=C(C(=O)OCC)C(C(=O)OCC)C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C16H19NO6/c1-4-22-15(18)11(3)13(16(19)23-5-2)14(17(20)21)12-9-7-6-8-10-12/h6-10,13-14H,3-5H2,1-2H3
InChIKeyZNCPHYDRQRQDDP-UHFFFAOYSA-N
XLogP2.30
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methylidene-3-phenylbutanoate
CID 10081635
ethyl (3R,4S)-4-hydroxy-2-methylidene-3,4-diphenylbutanoate
CID 122190267
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
diethyl 2-(1,2-diphenylethyl)propanedioate
CID 14047005
ethyl 2-[(R)-anilino(phenyl)methyl]prop-2-enoate
CID 102132707
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate
CID 86177391
1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate
CID 102228882
(1R,2R)-1-nitro-1-phenylpentan-2-ol
CID 11543020
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate?
The IUPAC name of diethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate (CID 101497480) is diethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate.
What is the SMILES notation for diethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate?
The canonical SMILES for diethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate is C=C(C(=O)OCC)C(C(=O)OCC)C(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of diethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate?
The InChIKey is ZNCPHYDRQRQDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c1-4-22-15(18)11(3)13(16(19)23-5-2)14(17(20)21)12-9-7-6-8-10-12/h6-10,13-14H,3-5H2,1-2H3.
What are the key properties of diethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate?
diethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate has a molecular weight of 321.33 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate is sourced from PubChem (CID 101497480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).