[4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate

C13H10N2O5 — CID 54424395

IUPAC[4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccc([N+](=O)[O-])cc1Cc1ccncc1
InChIInChI=1S/C13H10N2O5/c16-13(17)20-12-2-1-11(15(18)19)8-10(12)7-9-3-5-14-6-4-9/h1-6,8H,7H2,(H,16,17)
InChIKeyWDARNCCUBMTTJJ-UHFFFAOYSA-N
MW274.23 g/mol
LogP2.64
Rot. Bonds4

About [4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate

[4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate (PubChem CID 54424395) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is [4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate
PubChem CID54424395
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name[4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccc([N+](=O)[O-])cc1Cc1ccncc1
InChIInChI=1S/C13H10N2O5/c16-13(17)20-12-2-1-11(15(18)19)8-10(12)7-9-3-5-14-6-4-9/h1-6,8H,7H2,(H,16,17)
InChIKeyWDARNCCUBMTTJJ-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
CID 125470549
[2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
CID 90887971
5-nitro-2-(pyridin-4-ylmethyl)benzoic acid
CID 121325118
[2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate
CID 69331195
[2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate
CID 140985054
bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 22729889
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
CID 43473066
bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 142685893
bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate
CID 141265764
[2-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]-4-nitrophenyl] hydrogen carbonate
CID 69033552
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460

Frequently Asked Questions

What is the IUPAC name of [4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate?
The IUPAC name of [4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate (CID 54424395) is [4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate.
What is the SMILES notation for [4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate?
The canonical SMILES for [4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate is O=C(O)Oc1ccc([N+](=O)[O-])cc1Cc1ccncc1.
What is the InChIKey of [4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate?
The InChIKey is WDARNCCUBMTTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c16-13(17)20-12-2-1-11(15(18)19)8-10(12)7-9-3-5-14-6-4-9/h1-6,8H,7H2,(H,16,17).
What are the key properties of [4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate?
[4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate has a molecular weight of 274.23 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate is sourced from PubChem (CID 54424395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).