2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione

C16H8N2O8 — CID 134888183

IUPAC2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione
SMILESO=C=C(Oc1ccc([N+](=O)[O-])cc1)C(=C=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H8N2O8/c19-9-15(25-13-5-1-11(2-6-13)17(21)22)16(10-20)26-14-7-3-12(4-8-14)18(23)24/h1-8H
InChIKeyUFJJNONPNKMKGJ-UHFFFAOYSA-N
MW356.25 g/mol
LogP2.39
Rot. Bonds7

About 2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione

2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione (PubChem CID 134888183) has the molecular formula C16H8N2O8 and a molecular weight of 356.25 g/mol. Its IUPAC name is 2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione.

Molecular Properties

Compound Name2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione
PubChem CID134888183
Molecular FormulaC16H8N2O8
Molecular Weight356.25 g/mol
Exact Mass356.03
IUPAC Name2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione
SMILESO=C=C(Oc1ccc([N+](=O)[O-])cc1)C(=C=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H8N2O8/c19-9-15(25-13-5-1-11(2-6-13)17(21)22)16(10-20)26-14-7-3-12(4-8-14)18(23)24/h1-8H
InChIKeyUFJJNONPNKMKGJ-UHFFFAOYSA-N
XLogP2.39
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) 2-cyanoacetate
CID 12861984
sodium (4-nitrophenyl) carbonate
CID 172808838
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate
CID 67826864
CID 174317395
CID 174317395
(4-nitrophenyl) pent-4-ynoate
CID 59471197
(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate
CID 67832238
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
bis(4-nitrophenyl) cubane-1,4-dicarboxylate
CID 10670458
(4-nitrophenyl) N-hydroxy-N-methylcarbamate
CID 23248303

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione?
The IUPAC name of 2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione (CID 134888183) is 2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione.
What is the SMILES notation for 2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione?
The canonical SMILES for 2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione is O=C=C(Oc1ccc([N+](=O)[O-])cc1)C(=C=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione?
The InChIKey is UFJJNONPNKMKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2O8/c19-9-15(25-13-5-1-11(2-6-13)17(21)22)16(10-20)26-14-7-3-12(4-8-14)18(23)24/h1-8H.
What are the key properties of 2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione?
2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione has a molecular weight of 356.25 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione is sourced from PubChem (CID 134888183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).