3-nitropyridin-4-amine

C5H5N3O2 — CID 548803

IUPAC3-nitropyridin-4-amine
SMILESNc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C5H5N3O2/c6-4-1-2-7-3-5(4)8(9)10/h1-3H,(H2,6,7)
InChIKeyIUPPEELMBOPLDJ-UHFFFAOYSA-N
MW139.11 g/mol
LogP0.57
Rot. Bonds1

About 3-nitropyridin-4-amine

3-nitropyridin-4-amine (PubChem CID 548803) has the molecular formula C5H5N3O2 and a molecular weight of 139.11 g/mol. Its IUPAC name is 3-nitropyridin-4-amine.

Molecular Properties

Compound Name3-nitropyridin-4-amine
PubChem CID548803
Molecular FormulaC5H5N3O2
Molecular Weight139.11 g/mol
Exact Mass139.04
IUPAC Name3-nitropyridin-4-amine
SMILESNc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C5H5N3O2/c6-4-1-2-7-3-5(4)8(9)10/h1-3H,(H2,6,7)
InChIKeyIUPPEELMBOPLDJ-UHFFFAOYSA-N
XLogP0.57
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.11
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-nitropyridin-4-amine?
The IUPAC name of 3-nitropyridin-4-amine (CID 548803) is 3-nitropyridin-4-amine.
What is the SMILES notation for 3-nitropyridin-4-amine?
The canonical SMILES for 3-nitropyridin-4-amine is Nc1ccncc1[N+](=O)[O-].
What is the InChIKey of 3-nitropyridin-4-amine?
The InChIKey is IUPPEELMBOPLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O2/c6-4-1-2-7-3-5(4)8(9)10/h1-3H,(H2,6,7).
What are the key properties of 3-nitropyridin-4-amine?
3-nitropyridin-4-amine has a molecular weight of 139.11 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitropyridin-4-amine is sourced from PubChem (CID 548803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).