acetic acid;(4-nitrophenyl) hydrogen carbonate

C9H9NO7 — CID 175389451

IUPACacetic acid;(4-nitrophenyl) hydrogen carbonate
SMILESCC(=O)O.O=C(O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5NO5.C2H4O2/c9-7(10)13-6-3-1-5(2-4-6)8(11)12;1-2(3)4/h1-4H,(H,9,10);1H3,(H,3,4)
InChIKeySEOYVZZFCKSBLT-UHFFFAOYSA-N
MW243.17 g/mol
LogP1.74
Rot. Bonds2

About acetic acid;(4-nitrophenyl) hydrogen carbonate

acetic acid;(4-nitrophenyl) hydrogen carbonate (PubChem CID 175389451) has the molecular formula C9H9NO7 and a molecular weight of 243.17 g/mol. Its IUPAC name is acetic acid;(4-nitrophenyl) hydrogen carbonate.

Molecular Properties

Compound Nameacetic acid;(4-nitrophenyl) hydrogen carbonate
PubChem CID175389451
Molecular FormulaC9H9NO7
Molecular Weight243.17 g/mol
Exact Mass243.04
IUPAC Nameacetic acid;(4-nitrophenyl) hydrogen carbonate
SMILESCC(=O)O.O=C(O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5NO5.C2H4O2/c9-7(10)13-6-3-1-5(2-4-6)8(11)12;1-2(3)4/h1-4H,(H,9,10);1H3,(H,3,4)
InChIKeySEOYVZZFCKSBLT-UHFFFAOYSA-N
XLogP1.74
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 51.74
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate
CID 67826864
trisodium;(4-nitrophenyl) acetate;phosphate
CID 175833825
hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate
CID 68584643
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 67709199
sodium (4-nitrophenyl) carbonate
CID 172808838
(4-aminophenyl)methanol;(4-nitrophenyl) hydrogen carbonate
CID 174217270
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(4-nitrophenyl) N-hydroxy-N-methylcarbamate
CID 23248303
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
(3-carboxyoxy-5-nitrophenyl) hydrogen carbonate
CID 54441745

Frequently Asked Questions

What is the IUPAC name of acetic acid;(4-nitrophenyl) hydrogen carbonate?
The IUPAC name of acetic acid;(4-nitrophenyl) hydrogen carbonate (CID 175389451) is acetic acid;(4-nitrophenyl) hydrogen carbonate.
What is the SMILES notation for acetic acid;(4-nitrophenyl) hydrogen carbonate?
The canonical SMILES for acetic acid;(4-nitrophenyl) hydrogen carbonate is CC(=O)O.O=C(O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of acetic acid;(4-nitrophenyl) hydrogen carbonate?
The InChIKey is SEOYVZZFCKSBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO5.C2H4O2/c9-7(10)13-6-3-1-5(2-4-6)8(11)12;1-2(3)4/h1-4H,(H,9,10);1H3,(H,3,4).
What are the key properties of acetic acid;(4-nitrophenyl) hydrogen carbonate?
acetic acid;(4-nitrophenyl) hydrogen carbonate has a molecular weight of 243.17 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(4-nitrophenyl) hydrogen carbonate is sourced from PubChem (CID 175389451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).