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

C7H13N3O2 — CID 70638739

IUPAC1-ethyl-2-(nitromethylidene)-1,3-diazinane
SMILESCCN1CCCNC1=C[N+](=O)[O-]
InChIInChI=1S/C7H13N3O2/c1-2-9-5-3-4-8-7(9)6-10(11)12/h6,8H,2-5H2,1H3
InChIKeyPAXFUABYJDTEJJ-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.38
Rot. Bonds2

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

1-ethyl-2-(nitromethylidene)-1,3-diazinane (PubChem CID 70638739) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-ethyl-2-(nitromethylidene)-1,3-diazinane.

Molecular Properties

Compound Name1-ethyl-2-(nitromethylidene)-1,3-diazinane
PubChem CID70638739
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name1-ethyl-2-(nitromethylidene)-1,3-diazinane
SMILESCCN1CCCNC1=C[N+](=O)[O-]
InChIInChI=1S/C7H13N3O2/c1-2-9-5-3-4-8-7(9)6-10(11)12/h6,8H,2-5H2,1H3
InChIKeyPAXFUABYJDTEJJ-UHFFFAOYSA-N
XLogP0.38
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.38
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-ethyl-2-(nitromethylidene)-1,3-diazinane?
The IUPAC name of 1-ethyl-2-(nitromethylidene)-1,3-diazinane (CID 70638739) is 1-ethyl-2-(nitromethylidene)-1,3-diazinane.
What is the SMILES notation for 1-ethyl-2-(nitromethylidene)-1,3-diazinane?
The canonical SMILES for 1-ethyl-2-(nitromethylidene)-1,3-diazinane is CCN1CCCNC1=C[N+](=O)[O-].
What is the InChIKey of 1-ethyl-2-(nitromethylidene)-1,3-diazinane?
The InChIKey is PAXFUABYJDTEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-2-9-5-3-4-8-7(9)6-10(11)12/h6,8H,2-5H2,1H3.
What are the key properties of 1-ethyl-2-(nitromethylidene)-1,3-diazinane?
1-ethyl-2-(nitromethylidene)-1,3-diazinane has a molecular weight of 171.20 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(nitromethylidene)-1,3-diazinane is sourced from PubChem (CID 70638739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).