1-[(6-amino-2-pyridinyl)methyl]-3-nitropyridin-2-one

C11H10N4O3 — CID 79230769

IUPAC1-[(6-amino-2-pyridinyl)methyl]-3-nitropyridin-2-one
SMILESNc1cccc(Cn2cccc([N+](=O)[O-])c2=O)n1
InChIInChI=1S/C11H10N4O3/c12-10-5-1-3-8(13-10)7-14-6-2-4-9(11(14)16)15(17)18/h1-6H,7H2,(H2,12,13)
InChIKeyTVLGQDRKKNXKJQ-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.78
Rot. Bonds3

About 1-[(6-amino-2-pyridinyl)methyl]-3-nitropyridin-2-one

1-[(6-amino-2-pyridinyl)methyl]-3-nitropyridin-2-one (PubChem CID 79230769) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-[(6-amino-2-pyridinyl)methyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-[(6-amino-2-pyridinyl)methyl]-3-nitropyridin-2-one
PubChem CID79230769
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name1-[(6-amino-2-pyridinyl)methyl]-3-nitropyridin-2-one
SMILESNc1cccc(Cn2cccc([N+](=O)[O-])c2=O)n1
InChIInChI=1S/C11H10N4O3/c12-10-5-1-3-8(13-10)7-14-6-2-4-9(11(14)16)15(17)18/h1-6H,7H2,(H2,12,13)
InChIKeyTVLGQDRKKNXKJQ-UHFFFAOYSA-N
XLogP0.78
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[(6-amino-2-pyridinyl)methyl]-3-nitropyridin-2-one?
The IUPAC name of 1-[(6-amino-2-pyridinyl)methyl]-3-nitropyridin-2-one (CID 79230769) is 1-[(6-amino-2-pyridinyl)methyl]-3-nitropyridin-2-one.
What is the SMILES notation for 1-[(6-amino-2-pyridinyl)methyl]-3-nitropyridin-2-one?
The canonical SMILES for 1-[(6-amino-2-pyridinyl)methyl]-3-nitropyridin-2-one is Nc1cccc(Cn2cccc([N+](=O)[O-])c2=O)n1.
What is the InChIKey of 1-[(6-amino-2-pyridinyl)methyl]-3-nitropyridin-2-one?
The InChIKey is TVLGQDRKKNXKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c12-10-5-1-3-8(13-10)7-14-6-2-4-9(11(14)16)15(17)18/h1-6H,7H2,(H2,12,13).
What are the key properties of 1-[(6-amino-2-pyridinyl)methyl]-3-nitropyridin-2-one?
1-[(6-amino-2-pyridinyl)methyl]-3-nitropyridin-2-one has a molecular weight of 246.23 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-2-pyridinyl)methyl]-3-nitropyridin-2-one is sourced from PubChem (CID 79230769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).