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

C7H13N3O2 — CID 171377504

IUPAC(2E)-1-ethyl-2-(nitromethylidene)-1,3-diazinane
SMILESCCN1CCCN/C1=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/b7-6+
InChIKeyPAXFUABYJDTEJJ-VOTSOKGWSA-N
MW171.20 g/mol
LogP0.38
Rot. Bonds2

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

(2E)-1-ethyl-2-(nitromethylidene)-1,3-diazinane (PubChem CID 171377504) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is (2E)-1-ethyl-2-(nitromethylidene)-1,3-diazinane.

Molecular Properties

Compound Name(2E)-1-ethyl-2-(nitromethylidene)-1,3-diazinane
PubChem CID171377504
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name(2E)-1-ethyl-2-(nitromethylidene)-1,3-diazinane
SMILESCCN1CCCN/C1=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/b7-6+
InChIKeyPAXFUABYJDTEJJ-VOTSOKGWSA-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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Related Compounds

Pyrimidine, hexahydro-2-(nitromethylene)-
CID 11789315
5,5-Dimethyl-2-(nitromethylidene)-1,3-diazinane
CID 56945210
(2E)-1-methyl-2-(nitromethylidene)-1,3-diazinane
CID 12377313
1,3-Dimethyl-2-(nitromethylidene)-1,3-diazinane
CID 18340104
(2Z)-1-methoxy-2-(nitromethylidene)-1,3-diazinane
CID 19100838
(2Z)-1-methyl-2-(nitromethylidene)-1,3-diazinane
CID 19100842
(2Z)-2-(nitromethylidene)-1-prop-2-enyl-1,3-diazinane
CID 21486029
(2Z)-1-ethyl-2-(nitromethylidene)-1,3-diazinane
CID 21486034
(2Z)-2-(nitromethylidene)-1-propyl-1,3-diazinane
CID 21486039
(2Z)-2-(nitromethylidene)-1-prop-2-ynyl-1,3-diazinane
CID 21486040
2-(2-Nitroethenyl)-1,3-diazinane
CID 54232571
(E)-1-N'-butyl-1-N-methyl-2-nitroethene-1,1-diamine
CID 60092994

Frequently Asked Questions

What is the IUPAC name of (2E)-1-ethyl-2-(nitromethylidene)-1,3-diazinane?
The IUPAC name of (2E)-1-ethyl-2-(nitromethylidene)-1,3-diazinane (CID 171377504) is (2E)-1-ethyl-2-(nitromethylidene)-1,3-diazinane.
What is the SMILES notation for (2E)-1-ethyl-2-(nitromethylidene)-1,3-diazinane?
The canonical SMILES for (2E)-1-ethyl-2-(nitromethylidene)-1,3-diazinane is CCN1CCCN/C1=C\[N+](=O)[O-].
What is the InChIKey of (2E)-1-ethyl-2-(nitromethylidene)-1,3-diazinane?
The InChIKey is PAXFUABYJDTEJJ-VOTSOKGWSA-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/b7-6+.
What are the key properties of (2E)-1-ethyl-2-(nitromethylidene)-1,3-diazinane?
(2E)-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 (2E)-1-ethyl-2-(nitromethylidene)-1,3-diazinane is sourced from PubChem (CID 171377504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).