(3-carboxyoxy-5-nitrophenyl) hydrogen carbonate

C8H5NO8 — CID 54441745

IUPAC(3-carboxyoxy-5-nitrophenyl) hydrogen carbonate
SMILESO=C(O)Oc1cc(OC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H5NO8/c10-7(11)16-5-1-4(9(14)15)2-6(3-5)17-8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKeyWOOSYICVDFKEBI-UHFFFAOYSA-N
MW243.13 g/mol
LogP1.71
Rot. Bonds3

About (3-carboxyoxy-5-nitrophenyl) hydrogen carbonate

(3-carboxyoxy-5-nitrophenyl) hydrogen carbonate (PubChem CID 54441745) has the molecular formula C8H5NO8 and a molecular weight of 243.13 g/mol. Its IUPAC name is (3-carboxyoxy-5-nitrophenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3-carboxyoxy-5-nitrophenyl) hydrogen carbonate
PubChem CID54441745
Molecular FormulaC8H5NO8
Molecular Weight243.13 g/mol
Exact Mass243.00
IUPAC Name(3-carboxyoxy-5-nitrophenyl) hydrogen carbonate
SMILESO=C(O)Oc1cc(OC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H5NO8/c10-7(11)16-5-1-4(9(14)15)2-6(3-5)17-8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKeyWOOSYICVDFKEBI-UHFFFAOYSA-N
XLogP1.71
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate
CID 88625118
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate
CID 67826864
[3-(cyanocarbamoyloxy)-5-nitrophenyl] N-cyanocarbamate
CID 22076532
(3-carbamoyl-5-nitrophenyl) acetate
CID 165120816
(3-ethenyl-5-nitrophenyl) acetate
CID 118269548
[3-carboxyoxy-5-(3-carboxyoxyphenyl)phenyl] hydrogen carbonate
CID 66768038
(3-methyl-5-nitrophenyl) prop-2-enoate
CID 139661084
[3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid
CID 11294895
(2,6-dichloro-4-nitrophenyl) acetate
CID 53440733
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
chloro 3-methoxy-5-nitrobenzoate
CID 140756231

Frequently Asked Questions

What is the IUPAC name of (3-carboxyoxy-5-nitrophenyl) hydrogen carbonate?
The IUPAC name of (3-carboxyoxy-5-nitrophenyl) hydrogen carbonate (CID 54441745) is (3-carboxyoxy-5-nitrophenyl) hydrogen carbonate.
What is the SMILES notation for (3-carboxyoxy-5-nitrophenyl) hydrogen carbonate?
The canonical SMILES for (3-carboxyoxy-5-nitrophenyl) hydrogen carbonate is O=C(O)Oc1cc(OC(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of (3-carboxyoxy-5-nitrophenyl) hydrogen carbonate?
The InChIKey is WOOSYICVDFKEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO8/c10-7(11)16-5-1-4(9(14)15)2-6(3-5)17-8(12)13/h1-3H,(H,10,11)(H,12,13).
What are the key properties of (3-carboxyoxy-5-nitrophenyl) hydrogen carbonate?
(3-carboxyoxy-5-nitrophenyl) hydrogen carbonate has a molecular weight of 243.13 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxyoxy-5-nitrophenyl) hydrogen carbonate is sourced from PubChem (CID 54441745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).