4-nitropyridine;hydrate

C5H6N2O3 — CID 132647818

IUPAC4-nitropyridine;hydrate
SMILESO.O=[N+]([O-])c1ccncc1
InChIInChI=1S/C5H4N2O2.H2O/c8-7(9)5-1-3-6-4-2-5;/h1-4H;1H2
InChIKeyALRHVFAYUIVZON-UHFFFAOYSA-N
MW142.11 g/mol
LogP0.17
Rot. Bonds1

About 4-nitropyridine;hydrate

4-nitropyridine;hydrate (PubChem CID 132647818) has the molecular formula C5H6N2O3 and a molecular weight of 142.11 g/mol. Its IUPAC name is 4-nitropyridine;hydrate.

Molecular Properties

Compound Name4-nitropyridine;hydrate
PubChem CID132647818
Molecular FormulaC5H6N2O3
Molecular Weight142.11 g/mol
Exact Mass142.04
IUPAC Name4-nitropyridine;hydrate
SMILESO.O=[N+]([O-])c1ccncc1
InChIInChI=1S/C5H4N2O2.H2O/c8-7(9)5-1-3-6-4-2-5;/h1-4H;1H2
InChIKeyALRHVFAYUIVZON-UHFFFAOYSA-N
XLogP0.17
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

ethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide
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1-(4-nitrophenyl)-1-pyridin-4-ylethanamine
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CID 59711141
CID 59711141
1-(4-nitrophenyl)-2-pyridin-4-ylethanone
CID 14291559
N-[4-(4-nitrophenyl)sulfonylphenyl]pyridin-4-amine
CID 137376791
sodium;azane;4-nitrophenolate
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CID 19876384
CID 19876384
4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43396000

Frequently Asked Questions

What is the IUPAC name of 4-nitropyridine;hydrate?
The IUPAC name of 4-nitropyridine;hydrate (CID 132647818) is 4-nitropyridine;hydrate.
What is the SMILES notation for 4-nitropyridine;hydrate?
The canonical SMILES for 4-nitropyridine;hydrate is O.O=[N+]([O-])c1ccncc1.
What is the InChIKey of 4-nitropyridine;hydrate?
The InChIKey is ALRHVFAYUIVZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2.H2O/c8-7(9)5-1-3-6-4-2-5;/h1-4H;1H2.
What are the key properties of 4-nitropyridine;hydrate?
4-nitropyridine;hydrate has a molecular weight of 142.11 g/mol, XLogP of 0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitropyridine;hydrate is sourced from PubChem (CID 132647818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).