1-[(4-amino-2-pyridinyl)methyl]-5-nitropyridin-2-one

C11H10N4O3 — CID 79251125

IUPAC1-[(4-amino-2-pyridinyl)methyl]-5-nitropyridin-2-one
SMILESNc1ccnc(Cn2cc([N+](=O)[O-])ccc2=O)c1
InChIInChI=1S/C11H10N4O3/c12-8-3-4-13-9(5-8)6-14-7-10(15(17)18)1-2-11(14)16/h1-5,7H,6H2,(H2,12,13)
InChIKeyRJQXOUFDWKJNBF-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.78
Rot. Bonds3

About 1-[(4-amino-2-pyridinyl)methyl]-5-nitropyridin-2-one

1-[(4-amino-2-pyridinyl)methyl]-5-nitropyridin-2-one (PubChem CID 79251125) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-[(4-amino-2-pyridinyl)methyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[(4-amino-2-pyridinyl)methyl]-5-nitropyridin-2-one
PubChem CID79251125
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name1-[(4-amino-2-pyridinyl)methyl]-5-nitropyridin-2-one
SMILESNc1ccnc(Cn2cc([N+](=O)[O-])ccc2=O)c1
InChIInChI=1S/C11H10N4O3/c12-8-3-4-13-9(5-8)6-14-7-10(15(17)18)1-2-11(14)16/h1-5,7H,6H2,(H2,12,13)
InChIKeyRJQXOUFDWKJNBF-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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Related Compounds

1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-one
CID 79774260
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyridin-2-one
CID 27041288
2-[(4-amino-2-pyridinyl)methyl]-6-methylpyridazin-3-one
CID 79251475
2-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyridin-4-amine
CID 114253457
2-[(2-methyl-5-nitrophenoxy)methyl]pyridin-4-amine
CID 79251179
3-(5-nitro-2-oxo-1-pyridinyl)propanal
CID 63040006
9-methyl-2-[(5-nitro-2-oxo-1-pyridinyl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 42952244
1-[(4-amino-2-pyridinyl)methyl]pyridin-4-one
CID 79250702
4-[(5-nitro-2-oxo-1-pyridinyl)methyl]benzohydrazide
CID 63578818
1-[(2-chloroquinolin-3-yl)methyl]-5-nitropyridin-2-one
CID 27041282
1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-nitropyridin-2-one
CID 80608894
1-(1,3-benzoxazol-2-ylmethyl)-5-nitropyridin-2-one
CID 38896135

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-2-pyridinyl)methyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[(4-amino-2-pyridinyl)methyl]-5-nitropyridin-2-one (CID 79251125) is 1-[(4-amino-2-pyridinyl)methyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[(4-amino-2-pyridinyl)methyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[(4-amino-2-pyridinyl)methyl]-5-nitropyridin-2-one is Nc1ccnc(Cn2cc([N+](=O)[O-])ccc2=O)c1.
What is the InChIKey of 1-[(4-amino-2-pyridinyl)methyl]-5-nitropyridin-2-one?
The InChIKey is RJQXOUFDWKJNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c12-8-3-4-13-9(5-8)6-14-7-10(15(17)18)1-2-11(14)16/h1-5,7H,6H2,(H2,12,13).
What are the key properties of 1-[(4-amino-2-pyridinyl)methyl]-5-nitropyridin-2-one?
1-[(4-amino-2-pyridinyl)methyl]-5-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-[(4-amino-2-pyridinyl)methyl]-5-nitropyridin-2-one is sourced from PubChem (CID 79251125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).