5,5-dimethyl-2-(nitromethylidene)-1,3-diazinane

C7H13N3O2 — CID 56945210

IUPAC5,5-dimethyl-2-(nitromethylidene)-1,3-diazinane
SMILESCC1(C)CNC(=C[N+](=O)[O-])NC1
InChIInChI=1S/C7H13N3O2/c1-7(2)4-8-6(9-5-7)3-10(11)12/h3,8-9H,4-5H2,1-2H3
InChIKeyZNRBQLSNLDLMHS-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.28
Rot. Bonds1

About 5,5-dimethyl-2-(nitromethylidene)-1,3-diazinane

5,5-dimethyl-2-(nitromethylidene)-1,3-diazinane (PubChem CID 56945210) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 5,5-dimethyl-2-(nitromethylidene)-1,3-diazinane.

Molecular Properties

Compound Name5,5-dimethyl-2-(nitromethylidene)-1,3-diazinane
PubChem CID56945210
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name5,5-dimethyl-2-(nitromethylidene)-1,3-diazinane
SMILESCC1(C)CNC(=C[N+](=O)[O-])NC1
InChIInChI=1S/C7H13N3O2/c1-7(2)4-8-6(9-5-7)3-10(11)12/h3,8-9H,4-5H2,1-2H3
InChIKeyZNRBQLSNLDLMHS-UHFFFAOYSA-N
XLogP0.28
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.28
H-Bond Donors ≤ 52
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
(2E)-1-methyl-2-(nitromethylidene)-1,3-diazinane
CID 12377313
(2Z)-1-methoxy-2-(nitromethylidene)-1,3-diazinane
CID 19100838
(2Z)-1-methyl-2-(nitromethylidene)-1,3-diazinane
CID 19100842
(2Z)-1-ethyl-2-(nitromethylidene)-1,3-diazinane
CID 21486034
(2Z)-2-(nitromethylidene)-1-propyl-1,3-diazinane
CID 21486039
Hexahydro-1-methoxy-2-nitromethylenepyrimidine
CID 67796370
1-Methyl-2-(nitromethylidene)hexahydropyrimidine
CID 67797800
1-Ethyl-2-(nitromethylidene)hexahydropyrimidine
CID 70638739
2-(Nitromethylidene)-1-propylhexahydropyrimidine
CID 70638809
(2Z)-4-methyl-2-(nitromethylidene)-1,3-diazinane
CID 129302895
(E)-1-N'-(2,2-dimethylpropyl)-1-N-methyl-2-nitroethene-1,1-diamine
CID 145515283

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(nitromethylidene)-1,3-diazinane?
The IUPAC name of 5,5-dimethyl-2-(nitromethylidene)-1,3-diazinane (CID 56945210) is 5,5-dimethyl-2-(nitromethylidene)-1,3-diazinane.
What is the SMILES notation for 5,5-dimethyl-2-(nitromethylidene)-1,3-diazinane?
The canonical SMILES for 5,5-dimethyl-2-(nitromethylidene)-1,3-diazinane is CC1(C)CNC(=C[N+](=O)[O-])NC1.
What is the InChIKey of 5,5-dimethyl-2-(nitromethylidene)-1,3-diazinane?
The InChIKey is ZNRBQLSNLDLMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-7(2)4-8-6(9-5-7)3-10(11)12/h3,8-9H,4-5H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-(nitromethylidene)-1,3-diazinane?
5,5-dimethyl-2-(nitromethylidene)-1,3-diazinane has a molecular weight of 171.20 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(nitromethylidene)-1,3-diazinane is sourced from PubChem (CID 56945210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).