4-nitrobenzoate;pyridin-1-ium-4-amine

C12H11N3O4 — CID 155288919

IUPAC4-nitrobenzoate;pyridin-1-ium-4-amine
SMILESNc1cc[nH+]cc1.O=C([O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5NO4.C5H6N2/c9-7(10)5-1-3-6(4-2-5)8(11)12;6-5-1-3-7-4-2-5/h1-4H,(H,9,10);1-4H,(H2,6,7)
InChIKeyYAXXWXPZBVNRRQ-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.04
Rot. Bonds2

About 4-nitrobenzoate;pyridin-1-ium-4-amine

4-nitrobenzoate;pyridin-1-ium-4-amine (PubChem CID 155288919) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-nitrobenzoate;pyridin-1-ium-4-amine.

Molecular Properties

Compound Name4-nitrobenzoate;pyridin-1-ium-4-amine
PubChem CID155288919
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name4-nitrobenzoate;pyridin-1-ium-4-amine
SMILESNc1cc[nH+]cc1.O=C([O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5NO4.C5H6N2/c9-7(10)5-1-3-6(4-2-5)8(11)12;6-5-1-3-7-4-2-5/h1-4H,(H,9,10);1-4H,(H2,6,7)
InChIKeyYAXXWXPZBVNRRQ-UHFFFAOYSA-N
XLogP0.04
TPSA123.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.04
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-nitrobenzoate;pyridin-1-ium-4-amine?
The IUPAC name of 4-nitrobenzoate;pyridin-1-ium-4-amine (CID 155288919) is 4-nitrobenzoate;pyridin-1-ium-4-amine.
What is the SMILES notation for 4-nitrobenzoate;pyridin-1-ium-4-amine?
The canonical SMILES for 4-nitrobenzoate;pyridin-1-ium-4-amine is Nc1cc[nH+]cc1.O=C([O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitrobenzoate;pyridin-1-ium-4-amine?
The InChIKey is YAXXWXPZBVNRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4.C5H6N2/c9-7(10)5-1-3-6(4-2-5)8(11)12;6-5-1-3-7-4-2-5/h1-4H,(H,9,10);1-4H,(H2,6,7).
What are the key properties of 4-nitrobenzoate;pyridin-1-ium-4-amine?
4-nitrobenzoate;pyridin-1-ium-4-amine has a molecular weight of 261.24 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrobenzoate;pyridin-1-ium-4-amine is sourced from PubChem (CID 155288919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).