[4-(4-hydroxyanilino)-3,5-dinitrophenyl] hydrogen carbonate

C13H9N3O8 — CID 88521091

IUPAC[4-(4-hydroxyanilino)-3,5-dinitrophenyl] hydrogen carbonate
SMILESO=C(O)Oc1cc([N+](=O)[O-])c(Nc2ccc(O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9N3O8/c17-8-3-1-7(2-4-8)14-12-10(15(20)21)5-9(24-13(18)19)6-11(12)16(22)23/h1-6,14,17H,(H,18,19)
InChIKeyJAPYSIWWPHIYBQ-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.01
Rot. Bonds5

About [4-(4-hydroxyanilino)-3,5-dinitrophenyl] hydrogen carbonate

[4-(4-hydroxyanilino)-3,5-dinitrophenyl] hydrogen carbonate (PubChem CID 88521091) has the molecular formula C13H9N3O8 and a molecular weight of 335.23 g/mol. Its IUPAC name is [4-(4-hydroxyanilino)-3,5-dinitrophenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(4-hydroxyanilino)-3,5-dinitrophenyl] hydrogen carbonate
PubChem CID88521091
Molecular FormulaC13H9N3O8
Molecular Weight335.23 g/mol
Exact Mass335.04
IUPAC Name[4-(4-hydroxyanilino)-3,5-dinitrophenyl] hydrogen carbonate
SMILESO=C(O)Oc1cc([N+](=O)[O-])c(Nc2ccc(O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9N3O8/c17-8-3-1-7(2-4-8)14-12-10(15(20)21)5-9(24-13(18)19)6-11(12)16(22)23/h1-6,14,17H,(H,18,19)
InChIKeyJAPYSIWWPHIYBQ-UHFFFAOYSA-N
XLogP3.01
TPSA165.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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-(4-iodoanilino)-3,5-dinitrobenzoic acid
CID 23797171
4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride
CID 132593901
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
methyl 4-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593750
4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid
CID 5241323
4-anilino-3,5-dinitrobenzohydrazide
CID 132593734
(3-carboxyoxy-5-nitrophenyl) hydrogen carbonate
CID 54441745
[4-[4-(benzylcarbamoyl)-2,6-dinitroanilino]phenyl] 3-hydroxynaphthalene-2-carboxylate
CID 23857665
4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride
CID 132591591
2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 8576
(5-hydroxy-2-nitrophenyl)mercury
CID 67545657
4-[(5-chloro-3-nitro-2-pyridinyl)amino]phenol
CID 70584439

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxyanilino)-3,5-dinitrophenyl] hydrogen carbonate?
The IUPAC name of [4-(4-hydroxyanilino)-3,5-dinitrophenyl] hydrogen carbonate (CID 88521091) is [4-(4-hydroxyanilino)-3,5-dinitrophenyl] hydrogen carbonate.
What is the SMILES notation for [4-(4-hydroxyanilino)-3,5-dinitrophenyl] hydrogen carbonate?
The canonical SMILES for [4-(4-hydroxyanilino)-3,5-dinitrophenyl] hydrogen carbonate is O=C(O)Oc1cc([N+](=O)[O-])c(Nc2ccc(O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(4-hydroxyanilino)-3,5-dinitrophenyl] hydrogen carbonate?
The InChIKey is JAPYSIWWPHIYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O8/c17-8-3-1-7(2-4-8)14-12-10(15(20)21)5-9(24-13(18)19)6-11(12)16(22)23/h1-6,14,17H,(H,18,19).
What are the key properties of [4-(4-hydroxyanilino)-3,5-dinitrophenyl] hydrogen carbonate?
[4-(4-hydroxyanilino)-3,5-dinitrophenyl] hydrogen carbonate has a molecular weight of 335.23 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyanilino)-3,5-dinitrophenyl] hydrogen carbonate is sourced from PubChem (CID 88521091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).