bis(4-nitrophenyl) carbonate;propanedioic acid

C16H12N2O11 — CID 87576808

IUPACbis(4-nitrophenyl) carbonate;propanedioic acid
SMILESO=C(O)CC(=O)O.O=C(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8N2O7.C3H4O4/c16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20;4-2(5)1-3(6)7/h1-8H;1H2,(H,4,5)(H,6,7)
InChIKeyGDBULHTYHMJCJN-UHFFFAOYSA-N
MW408.28 g/mol
LogP2.63
Rot. Bonds6

About bis(4-nitrophenyl) carbonate;propanedioic acid

bis(4-nitrophenyl) carbonate;propanedioic acid (PubChem CID 87576808) has the molecular formula C16H12N2O11 and a molecular weight of 408.28 g/mol. Its IUPAC name is bis(4-nitrophenyl) carbonate;propanedioic acid.

Molecular Properties

Compound Namebis(4-nitrophenyl) carbonate;propanedioic acid
PubChem CID87576808
Molecular FormulaC16H12N2O11
Molecular Weight408.28 g/mol
Exact Mass408.04
IUPAC Namebis(4-nitrophenyl) carbonate;propanedioic acid
SMILESO=C(O)CC(=O)O.O=C(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8N2O7.C3H4O4/c16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20;4-2(5)1-3(6)7/h1-8H;1H2,(H,4,5)(H,6,7)
InChIKeyGDBULHTYHMJCJN-UHFFFAOYSA-N
XLogP2.63
TPSA196.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
2-[[2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoacetyl]amino]acetic acid
CID 141232327
2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
CID 174240144
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate
CID 67826864
(4-nitrophenyl) [4-[2-oxo-2-(propylamino)ethyl]phenyl] carbonate
CID 102331178
[4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate
CID 10620922
sodium (4-nitrophenyl) carbonate
CID 172808838
CID 174317395
CID 174317395
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292

Frequently Asked Questions

What is the IUPAC name of bis(4-nitrophenyl) carbonate;propanedioic acid?
The IUPAC name of bis(4-nitrophenyl) carbonate;propanedioic acid (CID 87576808) is bis(4-nitrophenyl) carbonate;propanedioic acid.
What is the SMILES notation for bis(4-nitrophenyl) carbonate;propanedioic acid?
The canonical SMILES for bis(4-nitrophenyl) carbonate;propanedioic acid is O=C(O)CC(=O)O.O=C(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis(4-nitrophenyl) carbonate;propanedioic acid?
The InChIKey is GDBULHTYHMJCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O7.C3H4O4/c16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20;4-2(5)1-3(6)7/h1-8H;1H2,(H,4,5)(H,6,7).
What are the key properties of bis(4-nitrophenyl) carbonate;propanedioic acid?
bis(4-nitrophenyl) carbonate;propanedioic acid has a molecular weight of 408.28 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-nitrophenyl) carbonate;propanedioic acid is sourced from PubChem (CID 87576808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).