4-(iodoiminomethyl)-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one

C9H11IN4O2 — CID 163477108

IUPAC4-(iodoiminomethyl)-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one
SMILESCN1CCOc2nn(C)c(=O)c(C=NI)c21
InChIInChI=1S/C9H11IN4O2/c1-13-3-4-16-8-7(13)6(5-11-10)9(15)14(2)12-8/h5H,3-4H2,1-2H3
InChIKeyCBKGVDBNBKRCGW-UHFFFAOYSA-N
MW334.12 g/mol
LogP0.38
Rot. Bonds1

About 4-(iodoiminomethyl)-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one

4-(iodoiminomethyl)-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one (PubChem CID 163477108) has the molecular formula C9H11IN4O2 and a molecular weight of 334.12 g/mol. Its IUPAC name is 4-(iodoiminomethyl)-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name4-(iodoiminomethyl)-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one
PubChem CID163477108
Molecular FormulaC9H11IN4O2
Molecular Weight334.12 g/mol
Exact Mass333.99
IUPAC Name4-(iodoiminomethyl)-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one
SMILESCN1CCOc2nn(C)c(=O)c(C=NI)c21
InChIInChI=1S/C9H11IN4O2/c1-13-3-4-16-8-7(13)6(5-11-10)9(15)14(2)12-8/h5H,3-4H2,1-2H3
InChIKeyCBKGVDBNBKRCGW-UHFFFAOYSA-N
XLogP0.38
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.12
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-(iodoiminomethyl)-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one with MolForge

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Related Compounds

2-Methyl-5-morpholin-4-yl-3-oxopyridazine-4-carbonitrile
CID 46848989
4-[(E)-hydroxyiminomethyl]-2-methyl-5-morpholin-4-ylpyridazin-3-one
CID 135937034
2,5-Dimethyl-3-oxo-6,7-dihydropyridazino[3,4-b][1,4]oxazine-4-carbaldehyde
CID 87403790
4-Methanimidoyl-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one
CID 88898617
(2E)-3-imino-2-(2-imino-4-methylmorpholin-3-ylidene)-N,N-dimethylpropanamide
CID 118104238
2,5-Dimethyl-4-(nitrosomethyl)-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one
CID 123247508
4-[(E)-hydroxyiminomethyl]-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one
CID 135985497
4-(Hydroxyiminomethyl)-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one
CID 136595506

Frequently Asked Questions

What is the IUPAC name of 4-(iodoiminomethyl)-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one?
The IUPAC name of 4-(iodoiminomethyl)-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one (CID 163477108) is 4-(iodoiminomethyl)-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for 4-(iodoiminomethyl)-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for 4-(iodoiminomethyl)-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one is CN1CCOc2nn(C)c(=O)c(C=NI)c21.
What is the InChIKey of 4-(iodoiminomethyl)-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one?
The InChIKey is CBKGVDBNBKRCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN4O2/c1-13-3-4-16-8-7(13)6(5-11-10)9(15)14(2)12-8/h5H,3-4H2,1-2H3.
What are the key properties of 4-(iodoiminomethyl)-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one?
4-(iodoiminomethyl)-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one has a molecular weight of 334.12 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodoiminomethyl)-2,5-dimethyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 163477108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).