dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate

C18H14N2O9 — CID 126090868

IUPACdimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)C(=O)OC
InChIInChI=1S/C18H14N2O9/c1-27-17(21)14(18(22)28-2)9-11-4-3-5-13(8-11)29-16-7-6-12(19(23)24)10-15(16)20(25)26/h3-10H,1-2H3
InChIKeyXJJDYZROFBJGLV-UHFFFAOYSA-N
MW402.32 g/mol
LogP3.02
Rot. Bonds7

About dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate

dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate (PubChem CID 126090868) has the molecular formula C18H14N2O9 and a molecular weight of 402.32 g/mol. Its IUPAC name is dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate
PubChem CID126090868
Molecular FormulaC18H14N2O9
Molecular Weight402.32 g/mol
Exact Mass402.07
IUPAC Namedimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)C(=O)OC
InChIInChI=1S/C18H14N2O9/c1-27-17(21)14(18(22)28-2)9-11-4-3-5-13(8-11)29-16-7-6-12(19(23)24)10-15(16)20(25)26/h3-10H,1-2H3
InChIKeyXJJDYZROFBJGLV-UHFFFAOYSA-N
XLogP3.02
TPSA148.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide
CID 126090760
2-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]guanidine
CID 168592206
(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126086052
N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide
CID 27877625
(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol
CID 52506797
4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide
CID 2250273
2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene
CID 9108889
N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline
CID 6257662
2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide
CID 41339746
N-[2-[(2Z)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6079817
methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 54086739
(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6524395

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate (CID 126090868) is dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate is COC(=O)C(=Cc1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate?
The InChIKey is XJJDYZROFBJGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O9/c1-27-17(21)14(18(22)28-2)9-11-4-3-5-13(8-11)29-16-7-6-12(19(23)24)10-15(16)20(25)26/h3-10H,1-2H3.
What are the key properties of dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate?
dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate has a molecular weight of 402.32 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate is sourced from PubChem (CID 126090868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).