(2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione

C15H16N2O9 — CID 175023521

IUPAC(2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione
SMILESCCOc1c(OC(=O)O)ccc([N+](=O)[O-])c1OCC.O=C1C=CC(=O)N1
InChIInChI=1S/C11H13NO7.C4H3NO2/c1-3-17-9-7(12(15)16)5-6-8(19-11(13)14)10(9)18-4-2;6-3-1-2-4(7)5-3/h5-6H,3-4H2,1-2H3,(H,13,14);1-2H,(H,5,6,7)
InChIKeyURIRSUGLAIAOLQ-UHFFFAOYSA-N
MW368.30 g/mol
LogP1.65
Rot. Bonds6

About (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione

(2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione (PubChem CID 175023521) has the molecular formula C15H16N2O9 and a molecular weight of 368.30 g/mol. Its IUPAC name is (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione.

Molecular Properties

Compound Name(2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione
PubChem CID175023521
Molecular FormulaC15H16N2O9
Molecular Weight368.30 g/mol
Exact Mass368.09
IUPAC Name(2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione
SMILESCCOc1c(OC(=O)O)ccc([N+](=O)[O-])c1OCC.O=C1C=CC(=O)N1
InChIInChI=1S/C11H13NO7.C4H3NO2/c1-3-17-9-7(12(15)16)5-6-8(19-11(13)14)10(9)18-4-2;6-3-1-2-4(7)5-3/h5-6H,3-4H2,1-2H3,(H,13,14);1-2H,(H,5,6,7)
InChIKeyURIRSUGLAIAOLQ-UHFFFAOYSA-N
XLogP1.65
TPSA154.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,3-diethoxy-4-nitrophenyl)-(trihydroxy-λ5-phosphanylidene)sulfanium
CID 172785171
1-(3-ethoxy-2-iodo-4-nitrophenyl)ethanone
CID 171016537
1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone
CID 171026431
1-ethoxy-2-nitronaphthalene
CID 15811705
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
1-(2-ethoxy-3-nitrophenyl)propan-2-one
CID 118824526
2,3-diethoxy-4,6-dinitrophenol
CID 156633172
carboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid
CID 18331393
2-ethoxy-4,6-dinitrobenzene-1,3-diol
CID 139703790
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
4-(4-nitronaphthalen-1-yl)oxybutanoic acid
CID 63690121

Frequently Asked Questions

What is the IUPAC name of (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione?
The IUPAC name of (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione (CID 175023521) is (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione.
What is the SMILES notation for (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione?
The canonical SMILES for (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione is CCOc1c(OC(=O)O)ccc([N+](=O)[O-])c1OCC.O=C1C=CC(=O)N1.
What is the InChIKey of (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione?
The InChIKey is URIRSUGLAIAOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO7.C4H3NO2/c1-3-17-9-7(12(15)16)5-6-8(19-11(13)14)10(9)18-4-2;6-3-1-2-4(7)5-3/h5-6H,3-4H2,1-2H3,(H,13,14);1-2H,(H,5,6,7).
What are the key properties of (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione?
(2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione has a molecular weight of 368.30 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diethoxy-4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione is sourced from PubChem (CID 175023521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).