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

C10H19N3O2 — CID 131847094

IUPAC2-(nitromethylidene)-1-pentyl-1,3-diazinane
SMILESCCCCCN1CCCNC1=C[N+](=O)[O-]
InChIInChI=1S/C10H19N3O2/c1-2-3-4-7-12-8-5-6-11-10(12)9-13(14)15/h9,11H,2-8H2,1H3
InChIKeyNLYIQGAFVLJKCA-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.55
Rot. Bonds5

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

2-(nitromethylidene)-1-pentyl-1,3-diazinane (PubChem CID 131847094) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-(nitromethylidene)-1-pentyl-1,3-diazinane.

Molecular Properties

Compound Name2-(nitromethylidene)-1-pentyl-1,3-diazinane
PubChem CID131847094
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Name2-(nitromethylidene)-1-pentyl-1,3-diazinane
SMILESCCCCCN1CCCNC1=C[N+](=O)[O-]
InChIInChI=1S/C10H19N3O2/c1-2-3-4-7-12-8-5-6-11-10(12)9-13(14)15/h9,11H,2-8H2,1H3
InChIKeyNLYIQGAFVLJKCA-UHFFFAOYSA-N
XLogP1.55
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(nitromethylidene)-1-pentyl-1,3-diazinane?
The IUPAC name of 2-(nitromethylidene)-1-pentyl-1,3-diazinane (CID 131847094) is 2-(nitromethylidene)-1-pentyl-1,3-diazinane.
What is the SMILES notation for 2-(nitromethylidene)-1-pentyl-1,3-diazinane?
The canonical SMILES for 2-(nitromethylidene)-1-pentyl-1,3-diazinane is CCCCCN1CCCNC1=C[N+](=O)[O-].
What is the InChIKey of 2-(nitromethylidene)-1-pentyl-1,3-diazinane?
The InChIKey is NLYIQGAFVLJKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-2-3-4-7-12-8-5-6-11-10(12)9-13(14)15/h9,11H,2-8H2,1H3.
What are the key properties of 2-(nitromethylidene)-1-pentyl-1,3-diazinane?
2-(nitromethylidene)-1-pentyl-1,3-diazinane has a molecular weight of 213.28 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(nitromethylidene)-1-pentyl-1,3-diazinane is sourced from PubChem (CID 131847094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).