(2E)-2-(nitromethylidene)-1-propyl-1,3-diazinane

C8H15N3O2 — CID 171377505

IUPAC(2E)-2-(nitromethylidene)-1-propyl-1,3-diazinane
SMILESCCCN1CCCN/C1=C\[N+](=O)[O-]
InChIInChI=1S/C8H15N3O2/c1-2-5-10-6-3-4-9-8(10)7-11(12)13/h7,9H,2-6H2,1H3/b8-7+
InChIKeyQFBLKTCLXZSWCA-BQYQJAHWSA-N
MW185.23 g/mol
LogP0.77
Rot. Bonds3

About (2E)-2-(nitromethylidene)-1-propyl-1,3-diazinane

(2E)-2-(nitromethylidene)-1-propyl-1,3-diazinane (PubChem CID 171377505) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is (2E)-2-(nitromethylidene)-1-propyl-1,3-diazinane.

Molecular Properties

Compound Name(2E)-2-(nitromethylidene)-1-propyl-1,3-diazinane
PubChem CID171377505
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name(2E)-2-(nitromethylidene)-1-propyl-1,3-diazinane
SMILESCCCN1CCCN/C1=C\[N+](=O)[O-]
InChIInChI=1S/C8H15N3O2/c1-2-5-10-6-3-4-9-8(10)7-11(12)13/h7,9H,2-6H2,1H3/b8-7+
InChIKeyQFBLKTCLXZSWCA-BQYQJAHWSA-N
XLogP0.77
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.77
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 (2E)-2-(nitromethylidene)-1-propyl-1,3-diazinane?
The IUPAC name of (2E)-2-(nitromethylidene)-1-propyl-1,3-diazinane (CID 171377505) is (2E)-2-(nitromethylidene)-1-propyl-1,3-diazinane.
What is the SMILES notation for (2E)-2-(nitromethylidene)-1-propyl-1,3-diazinane?
The canonical SMILES for (2E)-2-(nitromethylidene)-1-propyl-1,3-diazinane is CCCN1CCCN/C1=C\[N+](=O)[O-].
What is the InChIKey of (2E)-2-(nitromethylidene)-1-propyl-1,3-diazinane?
The InChIKey is QFBLKTCLXZSWCA-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-2-5-10-6-3-4-9-8(10)7-11(12)13/h7,9H,2-6H2,1H3/b8-7+.
What are the key properties of (2E)-2-(nitromethylidene)-1-propyl-1,3-diazinane?
(2E)-2-(nitromethylidene)-1-propyl-1,3-diazinane has a molecular weight of 185.23 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(nitromethylidene)-1-propyl-1,3-diazinane is sourced from PubChem (CID 171377505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).