1,3,2-benzodioxazol-2-yl hydrogen carbonate

C7H5NO5 — CID 175692648

IUPAC1,3,2-benzodioxazol-2-yl hydrogen carbonate
SMILESO=C(O)ON1Oc2ccccc2O1
InChIInChI=1S/C7H5NO5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H,9,10)
InChIKeyGHGFAWXLJMNEGQ-UHFFFAOYSA-N
MW183.12 g/mol
LogP1.20
Rot. Bonds1

About 1,3,2-benzodioxazol-2-yl hydrogen carbonate

1,3,2-benzodioxazol-2-yl hydrogen carbonate (PubChem CID 175692648) has the molecular formula C7H5NO5 and a molecular weight of 183.12 g/mol. Its IUPAC name is 1,3,2-benzodioxazol-2-yl hydrogen carbonate.

Molecular Properties

Compound Name1,3,2-benzodioxazol-2-yl hydrogen carbonate
PubChem CID175692648
Molecular FormulaC7H5NO5
Molecular Weight183.12 g/mol
Exact Mass183.02
IUPAC Name1,3,2-benzodioxazol-2-yl hydrogen carbonate
SMILESO=C(O)ON1Oc2ccccc2O1
InChIInChI=1S/C7H5NO5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H,9,10)
InChIKeyGHGFAWXLJMNEGQ-UHFFFAOYSA-N
XLogP1.20
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.12
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

carboxy 1,3-benzodioxole-2-carboxylate
CID 91476680
disodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate
CID 91666684
sodium;phenyl acetate;sulfur dioxide
CID 172838332
disodium phenyl carbonate
CID 175143803
phenyl hydrogen carbonate;sulfur dioxide
CID 67864453
disodium;phenol;carbonate
CID 161303410
sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 23688231
disodium;oxido carbonate;phenol
CID 173289106
carbamic acid;2,3-dihydro-1,4-benzodioxine
CID 67613608
sodium;hydride;phenyl acetate
CID 159991718
sodium;hydride;9H-xanthene-9-carboxylic acid
CID 174314940
bis(1,1'-biphenyl);carbonate
CID 23514328

Frequently Asked Questions

What is the IUPAC name of 1,3,2-benzodioxazol-2-yl hydrogen carbonate?
The IUPAC name of 1,3,2-benzodioxazol-2-yl hydrogen carbonate (CID 175692648) is 1,3,2-benzodioxazol-2-yl hydrogen carbonate.
What is the SMILES notation for 1,3,2-benzodioxazol-2-yl hydrogen carbonate?
The canonical SMILES for 1,3,2-benzodioxazol-2-yl hydrogen carbonate is O=C(O)ON1Oc2ccccc2O1.
What is the InChIKey of 1,3,2-benzodioxazol-2-yl hydrogen carbonate?
The InChIKey is GHGFAWXLJMNEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H,9,10).
What are the key properties of 1,3,2-benzodioxazol-2-yl hydrogen carbonate?
1,3,2-benzodioxazol-2-yl hydrogen carbonate has a molecular weight of 183.12 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,2-benzodioxazol-2-yl hydrogen carbonate is sourced from PubChem (CID 175692648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).