dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate

C12H11NO7 — CID 15225348

IUPACdimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate
SMILESCOC(=O)/C=C(/Oc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C12H11NO7/c1-18-11(14)7-10(12(15)19-2)20-9-5-3-8(4-6-9)13(16)17/h3-7H,1-2H3/b10-7+
InChIKeyYGDYUEMPGMDXQY-JXMROGBWSA-N
MW281.22 g/mol
LogP1.20
Rot. Bonds5

About dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate

dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate (PubChem CID 15225348) has the molecular formula C12H11NO7 and a molecular weight of 281.22 g/mol. Its IUPAC name is dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate
PubChem CID15225348
Molecular FormulaC12H11NO7
Molecular Weight281.22 g/mol
Exact Mass281.05
IUPAC Namedimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate
SMILESCOC(=O)/C=C(/Oc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C12H11NO7/c1-18-11(14)7-10(12(15)19-2)20-9-5-3-8(4-6-9)13(16)17/h3-7H,1-2H3/b10-7+
InChIKeyYGDYUEMPGMDXQY-JXMROGBWSA-N
XLogP1.20
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dibutyl 2-(4-nitrophenoxy)but-2-enedioate
CID 68975564
dihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate
CID 68974473
(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate
CID 67832238
(4-nitrophenyl) N-methoxycarbonyl-N-methylcarbamate
CID 12982513
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
(4-nitrophenyl) ethaneperoxoate
CID 14923215
trisodium;(4-nitrophenyl) acetate;phosphate
CID 175833825
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 67709199
sodium (4-nitrophenyl) carbonate
CID 172808838
(4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate
CID 163388780
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate (CID 15225348) is dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate is COC(=O)/C=C(/Oc1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate?
The InChIKey is YGDYUEMPGMDXQY-JXMROGBWSA-N. The full InChI is InChI=1S/C12H11NO7/c1-18-11(14)7-10(12(15)19-2)20-9-5-3-8(4-6-9)13(16)17/h3-7H,1-2H3/b10-7+.
What are the key properties of dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate?
dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate has a molecular weight of 281.22 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate is sourced from PubChem (CID 15225348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).