(2E)-1,5,5-trimethyl-2-(nitromethylidene)-1,3-diazinane

C8H15N3O2 — CID 101127150

IUPAC(2E)-1,5,5-trimethyl-2-(nitromethylidene)-1,3-diazinane
SMILESCN1CC(C)(C)CN/C1=C\[N+](=O)[O-]
InChIInChI=1S/C8H15N3O2/c1-8(2)5-9-7(4-11(12)13)10(3)6-8/h4,9H,5-6H2,1-3H3/b7-4+
InChIKeyZKDMMJQYYOPXMV-QPJJXVBHSA-N
MW185.23 g/mol
LogP0.62
Rot. Bonds1

About (2E)-1,5,5-trimethyl-2-(nitromethylidene)-1,3-diazinane

(2E)-1,5,5-trimethyl-2-(nitromethylidene)-1,3-diazinane (PubChem CID 101127150) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is (2E)-1,5,5-trimethyl-2-(nitromethylidene)-1,3-diazinane.

Molecular Properties

Compound Name(2E)-1,5,5-trimethyl-2-(nitromethylidene)-1,3-diazinane
PubChem CID101127150
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name(2E)-1,5,5-trimethyl-2-(nitromethylidene)-1,3-diazinane
SMILESCN1CC(C)(C)CN/C1=C\[N+](=O)[O-]
InChIInChI=1S/C8H15N3O2/c1-8(2)5-9-7(4-11(12)13)10(3)6-8/h4,9H,5-6H2,1-3H3/b7-4+
InChIKeyZKDMMJQYYOPXMV-QPJJXVBHSA-N
XLogP0.62
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.62
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-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
1-Methyl-2-(nitromethylidene)hexahydropyrimidine
CID 67797800
(Z)-N-methyl-2-nitro-1-piperidin-1-ylethenamine
CID 70554865
N-methyl-2-nitro-1-piperidin-1-ylethenamine
CID 70554866
1-Ethyl-2-(nitromethylidene)hexahydropyrimidine
CID 70638739
2-(Nitromethylidene)-1-propylhexahydropyrimidine
CID 70638809

Frequently Asked Questions

What is the IUPAC name of (2E)-1,5,5-trimethyl-2-(nitromethylidene)-1,3-diazinane?
The IUPAC name of (2E)-1,5,5-trimethyl-2-(nitromethylidene)-1,3-diazinane (CID 101127150) is (2E)-1,5,5-trimethyl-2-(nitromethylidene)-1,3-diazinane.
What is the SMILES notation for (2E)-1,5,5-trimethyl-2-(nitromethylidene)-1,3-diazinane?
The canonical SMILES for (2E)-1,5,5-trimethyl-2-(nitromethylidene)-1,3-diazinane is CN1CC(C)(C)CN/C1=C\[N+](=O)[O-].
What is the InChIKey of (2E)-1,5,5-trimethyl-2-(nitromethylidene)-1,3-diazinane?
The InChIKey is ZKDMMJQYYOPXMV-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-8(2)5-9-7(4-11(12)13)10(3)6-8/h4,9H,5-6H2,1-3H3/b7-4+.
What are the key properties of (2E)-1,5,5-trimethyl-2-(nitromethylidene)-1,3-diazinane?
(2E)-1,5,5-trimethyl-2-(nitromethylidene)-1,3-diazinane has a molecular weight of 185.23 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1,5,5-trimethyl-2-(nitromethylidene)-1,3-diazinane is sourced from PubChem (CID 101127150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).