1-methyl-2-(nitromethylidene)-1,3-diazinane

C6H11N3O2 — CID 67797800

IUPAC1-methyl-2-(nitromethylidene)-1,3-diazinane
SMILESCN1CCCNC1=C[N+](=O)[O-]
InChIInChI=1S/C6H11N3O2/c1-8-4-2-3-7-6(8)5-9(10)11/h5,7H,2-4H2,1H3
InChIKeyZSQOWZCJWILHLO-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.01
Rot. Bonds1

About 1-methyl-2-(nitromethylidene)-1,3-diazinane

1-methyl-2-(nitromethylidene)-1,3-diazinane (PubChem CID 67797800) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 1-methyl-2-(nitromethylidene)-1,3-diazinane.

Molecular Properties

Compound Name1-methyl-2-(nitromethylidene)-1,3-diazinane
PubChem CID67797800
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name1-methyl-2-(nitromethylidene)-1,3-diazinane
SMILESCN1CCCNC1=C[N+](=O)[O-]
InChIInChI=1S/C6H11N3O2/c1-8-4-2-3-7-6(8)5-9(10)11/h5,7H,2-4H2,1H3
InChIKeyZSQOWZCJWILHLO-UHFFFAOYSA-N
XLogP-0.01
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-methyl-2-(nitromethylidene)-1,3-diazinane?
The IUPAC name of 1-methyl-2-(nitromethylidene)-1,3-diazinane (CID 67797800) is 1-methyl-2-(nitromethylidene)-1,3-diazinane.
What is the SMILES notation for 1-methyl-2-(nitromethylidene)-1,3-diazinane?
The canonical SMILES for 1-methyl-2-(nitromethylidene)-1,3-diazinane is CN1CCCNC1=C[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-(nitromethylidene)-1,3-diazinane?
The InChIKey is ZSQOWZCJWILHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-8-4-2-3-7-6(8)5-9(10)11/h5,7H,2-4H2,1H3.
What are the key properties of 1-methyl-2-(nitromethylidene)-1,3-diazinane?
1-methyl-2-(nitromethylidene)-1,3-diazinane has a molecular weight of 157.17 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(nitromethylidene)-1,3-diazinane is sourced from PubChem (CID 67797800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).