carbonic acid;ethane-1,2-diol;nitrobenzene

C9H13NO7 — CID 175059732

IUPACcarbonic acid;ethane-1,2-diol;nitrobenzene
SMILESO=C(O)O.O=[N+]([O-])c1ccccc1.OCCO
InChIInChI=1S/C6H5NO2.C2H6O2.CH2O3/c8-7(9)6-4-2-1-3-5-6;3-1-2-4;2-1(3)4/h1-5H;3-4H,1-2H2;(H2,2,3,4)
InChIKeyICOBJYQCGFBRIG-UHFFFAOYSA-N
MW247.20 g/mol
LogP0.79
Rot. Bonds2

About carbonic acid;ethane-1,2-diol;nitrobenzene

carbonic acid;ethane-1,2-diol;nitrobenzene (PubChem CID 175059732) has the molecular formula C9H13NO7 and a molecular weight of 247.20 g/mol. Its IUPAC name is carbonic acid;ethane-1,2-diol;nitrobenzene.

Molecular Properties

Compound Namecarbonic acid;ethane-1,2-diol;nitrobenzene
PubChem CID175059732
Molecular FormulaC9H13NO7
Molecular Weight247.20 g/mol
Exact Mass247.07
IUPAC Namecarbonic acid;ethane-1,2-diol;nitrobenzene
SMILESO=C(O)O.O=[N+]([O-])c1ccccc1.OCCO
InChIInChI=1S/C6H5NO2.C2H6O2.CH2O3/c8-7(9)6-4-2-1-3-5-6;3-1-2-4;2-1(3)4/h1-5H;3-4H,1-2H2;(H2,2,3,4)
InChIKeyICOBJYQCGFBRIG-UHFFFAOYSA-N
XLogP0.79
TPSA141.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;ethane-1,2-diol;nitrobenzene?
The IUPAC name of carbonic acid;ethane-1,2-diol;nitrobenzene (CID 175059732) is carbonic acid;ethane-1,2-diol;nitrobenzene.
What is the SMILES notation for carbonic acid;ethane-1,2-diol;nitrobenzene?
The canonical SMILES for carbonic acid;ethane-1,2-diol;nitrobenzene is O=C(O)O.O=[N+]([O-])c1ccccc1.OCCO.
What is the InChIKey of carbonic acid;ethane-1,2-diol;nitrobenzene?
The InChIKey is ICOBJYQCGFBRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.C2H6O2.CH2O3/c8-7(9)6-4-2-1-3-5-6;3-1-2-4;2-1(3)4/h1-5H;3-4H,1-2H2;(H2,2,3,4).
What are the key properties of carbonic acid;ethane-1,2-diol;nitrobenzene?
carbonic acid;ethane-1,2-diol;nitrobenzene has a molecular weight of 247.20 g/mol, XLogP of 0.79, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;ethane-1,2-diol;nitrobenzene is sourced from PubChem (CID 175059732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).