2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one

C12H11IN4O3 — CID 103182081

IUPAC2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one
SMILESCc1cnc(Cn2ncc(I)cc2=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H11IN4O3/c1-7-4-14-10(8(2)12(7)17(19)20)6-16-11(18)3-9(13)5-15-16/h3-5H,6H2,1-2H3
InChIKeyCWJMRBLMPGGKAN-UHFFFAOYSA-N
MW386.15 g/mol
LogP1.82
Rot. Bonds3

About 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one

2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one (PubChem CID 103182081) has the molecular formula C12H11IN4O3 and a molecular weight of 386.15 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one.

Molecular Properties

Compound Name2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one
PubChem CID103182081
Molecular FormulaC12H11IN4O3
Molecular Weight386.15 g/mol
Exact Mass385.99
IUPAC Name2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one
SMILESCc1cnc(Cn2ncc(I)cc2=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H11IN4O3/c1-7-4-14-10(8(2)12(7)17(19)20)6-16-11(18)3-9(13)5-15-16/h3-5H,6H2,1-2H3
InChIKeyCWJMRBLMPGGKAN-UHFFFAOYSA-N
XLogP1.82
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.15
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one 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-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one?
The IUPAC name of 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one (CID 103182081) is 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one.
What is the SMILES notation for 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one?
The canonical SMILES for 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one is Cc1cnc(Cn2ncc(I)cc2=O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one?
The InChIKey is CWJMRBLMPGGKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN4O3/c1-7-4-14-10(8(2)12(7)17(19)20)6-16-11(18)3-9(13)5-15-16/h3-5H,6H2,1-2H3.
What are the key properties of 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one?
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one has a molecular weight of 386.15 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one is sourced from PubChem (CID 103182081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).