3-nitro-1-[[2-(propylamino)-4-pyridinyl]methyl]pyridin-2-one

C14H16N4O3 — CID 62464566

IUPAC3-nitro-1-[[2-(propylamino)-4-pyridinyl]methyl]pyridin-2-one
SMILESCCCNc1cc(Cn2cccc([N+](=O)[O-])c2=O)ccn1
InChIInChI=1S/C14H16N4O3/c1-2-6-15-13-9-11(5-7-16-13)10-17-8-3-4-12(14(17)19)18(20)21/h3-5,7-9H,2,6,10H2,1H3,(H,15,16)
InChIKeyWGXHIMVTEZHONJ-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.02
Rot. Bonds6

About 3-nitro-1-[[2-(propylamino)-4-pyridinyl]methyl]pyridin-2-one

3-nitro-1-[[2-(propylamino)-4-pyridinyl]methyl]pyridin-2-one (PubChem CID 62464566) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-nitro-1-[[2-(propylamino)-4-pyridinyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name3-nitro-1-[[2-(propylamino)-4-pyridinyl]methyl]pyridin-2-one
PubChem CID62464566
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-nitro-1-[[2-(propylamino)-4-pyridinyl]methyl]pyridin-2-one
SMILESCCCNc1cc(Cn2cccc([N+](=O)[O-])c2=O)ccn1
InChIInChI=1S/C14H16N4O3/c1-2-6-15-13-9-11(5-7-16-13)10-17-8-3-4-12(14(17)19)18(20)21/h3-5,7-9H,2,6,10H2,1H3,(H,15,16)
InChIKeyWGXHIMVTEZHONJ-UHFFFAOYSA-N
XLogP2.02
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.02
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 3-nitro-1-[[2-(propylamino)-4-pyridinyl]methyl]pyridin-2-one?
The IUPAC name of 3-nitro-1-[[2-(propylamino)-4-pyridinyl]methyl]pyridin-2-one (CID 62464566) is 3-nitro-1-[[2-(propylamino)-4-pyridinyl]methyl]pyridin-2-one.
What is the SMILES notation for 3-nitro-1-[[2-(propylamino)-4-pyridinyl]methyl]pyridin-2-one?
The canonical SMILES for 3-nitro-1-[[2-(propylamino)-4-pyridinyl]methyl]pyridin-2-one is CCCNc1cc(Cn2cccc([N+](=O)[O-])c2=O)ccn1.
What is the InChIKey of 3-nitro-1-[[2-(propylamino)-4-pyridinyl]methyl]pyridin-2-one?
The InChIKey is WGXHIMVTEZHONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-2-6-15-13-9-11(5-7-16-13)10-17-8-3-4-12(14(17)19)18(20)21/h3-5,7-9H,2,6,10H2,1H3,(H,15,16).
What are the key properties of 3-nitro-1-[[2-(propylamino)-4-pyridinyl]methyl]pyridin-2-one?
3-nitro-1-[[2-(propylamino)-4-pyridinyl]methyl]pyridin-2-one has a molecular weight of 288.31 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[[2-(propylamino)-4-pyridinyl]methyl]pyridin-2-one is sourced from PubChem (CID 62464566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).