[(4-nitro-3-pyridinyl)-phenylmethyl] hydrogen carbonate

C13H10N2O5 — CID 66989122

IUPAC[(4-nitro-3-pyridinyl)-phenylmethyl] hydrogen carbonate
SMILESO=C(O)OC(c1ccccc1)c1cnccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O5/c16-13(17)20-12(9-4-2-1-3-5-9)10-8-14-7-6-11(10)15(18)19/h1-8,12H,(H,16,17)
InChIKeyJQMWCHLUEUBMRU-UHFFFAOYSA-N
MW274.23 g/mol
LogP2.77
Rot. Bonds4

About [(4-nitro-3-pyridinyl)-phenylmethyl] hydrogen carbonate

[(4-nitro-3-pyridinyl)-phenylmethyl] hydrogen carbonate (PubChem CID 66989122) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is [(4-nitro-3-pyridinyl)-phenylmethyl] hydrogen carbonate.

Molecular Properties

Compound Name[(4-nitro-3-pyridinyl)-phenylmethyl] hydrogen carbonate
PubChem CID66989122
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name[(4-nitro-3-pyridinyl)-phenylmethyl] hydrogen carbonate
SMILESO=C(O)OC(c1ccccc1)c1cnccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O5/c16-13(17)20-12(9-4-2-1-3-5-9)10-8-14-7-6-11(10)15(18)19/h1-8,12H,(H,16,17)
InChIKeyJQMWCHLUEUBMRU-UHFFFAOYSA-N
XLogP2.77
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 52.77
H-Bond Donors ≤ 51
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 [(4-nitro-3-pyridinyl)-phenylmethyl] hydrogen carbonate?
The IUPAC name of [(4-nitro-3-pyridinyl)-phenylmethyl] hydrogen carbonate (CID 66989122) is [(4-nitro-3-pyridinyl)-phenylmethyl] hydrogen carbonate.
What is the SMILES notation for [(4-nitro-3-pyridinyl)-phenylmethyl] hydrogen carbonate?
The canonical SMILES for [(4-nitro-3-pyridinyl)-phenylmethyl] hydrogen carbonate is O=C(O)OC(c1ccccc1)c1cnccc1[N+](=O)[O-].
What is the InChIKey of [(4-nitro-3-pyridinyl)-phenylmethyl] hydrogen carbonate?
The InChIKey is JQMWCHLUEUBMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c16-13(17)20-12(9-4-2-1-3-5-9)10-8-14-7-6-11(10)15(18)19/h1-8,12H,(H,16,17).
What are the key properties of [(4-nitro-3-pyridinyl)-phenylmethyl] hydrogen carbonate?
[(4-nitro-3-pyridinyl)-phenylmethyl] hydrogen carbonate has a molecular weight of 274.23 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-nitro-3-pyridinyl)-phenylmethyl] hydrogen carbonate is sourced from PubChem (CID 66989122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).