2-[4-(5-methyl-3-oxo-4,5-dihydro-2H-pyridin-6-yl)-2-nitrophenyl]guanidine

C13H15N5O3 — CID 158336808

IUPAC2-[4-(5-methyl-3-oxo-4,5-dihydro-2H-pyridin-6-yl)-2-nitrophenyl]guanidine
SMILESCC1CC(=O)CN=C1c1ccc(N=C(N)N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O3/c1-7-4-9(19)6-16-12(7)8-2-3-10(17-13(14)15)11(5-8)18(20)21/h2-3,5,7H,4,6H2,1H3,(H4,14,15,17)
InChIKeyGQRJZWKGJGVOPL-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.90
Rot. Bonds3

About 2-[4-(5-methyl-3-oxo-4,5-dihydro-2H-pyridin-6-yl)-2-nitrophenyl]guanidine

2-[4-(5-methyl-3-oxo-4,5-dihydro-2H-pyridin-6-yl)-2-nitrophenyl]guanidine (PubChem CID 158336808) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-[4-(5-methyl-3-oxo-4,5-dihydro-2H-pyridin-6-yl)-2-nitrophenyl]guanidine.

Molecular Properties

Compound Name2-[4-(5-methyl-3-oxo-4,5-dihydro-2H-pyridin-6-yl)-2-nitrophenyl]guanidine
PubChem CID158336808
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name2-[4-(5-methyl-3-oxo-4,5-dihydro-2H-pyridin-6-yl)-2-nitrophenyl]guanidine
SMILESCC1CC(=O)CN=C1c1ccc(N=C(N)N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O3/c1-7-4-9(19)6-16-12(7)8-2-3-10(17-13(14)15)11(5-8)18(20)21/h2-3,5,7H,4,6H2,1H3,(H4,14,15,17)
InChIKeyGQRJZWKGJGVOPL-UHFFFAOYSA-N
XLogP0.90
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-(5-methyl-3-oxo-4,5-dihydro-2H-pyridin-6-yl)-2-nitrophenyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyl-3-oxo-4,5-dihydro-2H-pyridin-6-yl)-2-nitrophenyl]guanidine?
The IUPAC name of 2-[4-(5-methyl-3-oxo-4,5-dihydro-2H-pyridin-6-yl)-2-nitrophenyl]guanidine (CID 158336808) is 2-[4-(5-methyl-3-oxo-4,5-dihydro-2H-pyridin-6-yl)-2-nitrophenyl]guanidine.
What is the SMILES notation for 2-[4-(5-methyl-3-oxo-4,5-dihydro-2H-pyridin-6-yl)-2-nitrophenyl]guanidine?
The canonical SMILES for 2-[4-(5-methyl-3-oxo-4,5-dihydro-2H-pyridin-6-yl)-2-nitrophenyl]guanidine is CC1CC(=O)CN=C1c1ccc(N=C(N)N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(5-methyl-3-oxo-4,5-dihydro-2H-pyridin-6-yl)-2-nitrophenyl]guanidine?
The InChIKey is GQRJZWKGJGVOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-7-4-9(19)6-16-12(7)8-2-3-10(17-13(14)15)11(5-8)18(20)21/h2-3,5,7H,4,6H2,1H3,(H4,14,15,17).
What are the key properties of 2-[4-(5-methyl-3-oxo-4,5-dihydro-2H-pyridin-6-yl)-2-nitrophenyl]guanidine?
2-[4-(5-methyl-3-oxo-4,5-dihydro-2H-pyridin-6-yl)-2-nitrophenyl]guanidine has a molecular weight of 289.30 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyl-3-oxo-4,5-dihydro-2H-pyridin-6-yl)-2-nitrophenyl]guanidine is sourced from PubChem (CID 158336808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).