1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate

C16H16N2O10 — CID 16751769

IUPAC1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate
SMILESCCOC(=O)C(C/C(=C\c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C16H16N2O10/c1-3-26-16(20)12(18(23)24)5-10(15(19)25-2)4-9-6-13-14(28-8-27-13)7-11(9)17(21)22/h4,6-7,12H,3,5,8H2,1-2H3/b10-4+
InChIKeyUSCQGAIPCTYKGU-ONNFQVAWSA-N
MW396.31 g/mol
LogP1.48
Rot. Bonds8

About 1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate

1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate (PubChem CID 16751769) has the molecular formula C16H16N2O10 and a molecular weight of 396.31 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate
PubChem CID16751769
Molecular FormulaC16H16N2O10
Molecular Weight396.31 g/mol
Exact Mass396.08
IUPAC Name1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate
SMILESCCOC(=O)C(C/C(=C\c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C16H16N2O10/c1-3-26-16(20)12(18(23)24)5-10(15(19)25-2)4-9-6-13-14(28-8-27-13)7-11(9)17(21)22/h4,6-7,12H,3,5,8H2,1-2H3/b10-4+
InChIKeyUSCQGAIPCTYKGU-ONNFQVAWSA-N
XLogP1.48
TPSA157.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171242480
ethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 36860966
[2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716570
methyl 2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate
CID 25170272
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
ethyl 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]acetate
CID 134875094
ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate
CID 18697784
2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 3944141
methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate (CID 16751769) is 1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate is CCOC(=O)C(C/C(=C\c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)OC)[N+](=O)[O-].
What is the InChIKey of 1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate?
The InChIKey is USCQGAIPCTYKGU-ONNFQVAWSA-N. The full InChI is InChI=1S/C16H16N2O10/c1-3-26-16(20)12(18(23)24)5-10(15(19)25-2)4-9-6-13-14(28-8-27-13)7-11(9)17(21)22/h4,6-7,12H,3,5,8H2,1-2H3/b10-4+.
What are the key properties of 1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate?
1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate has a molecular weight of 396.31 g/mol, XLogP of 1.48, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (4E)-2-nitro-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pentanedioate is sourced from PubChem (CID 16751769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).