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

C7H13N3O2 — CID 18340104

IUPAC1,3-dimethyl-2-(nitromethylidene)-1,3-diazinane
SMILESCN1CCCN(C)C1=C[N+](=O)[O-]
InChIInChI=1S/C7H13N3O2/c1-8-4-3-5-9(2)7(8)6-10(11)12/h6H,3-5H2,1-2H3
InChIKeyDMCSSYRGZUFCPG-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.33
Rot. Bonds1

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

1,3-dimethyl-2-(nitromethylidene)-1,3-diazinane (PubChem CID 18340104) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1,3-dimethyl-2-(nitromethylidene)-1,3-diazinane.

Molecular Properties

Compound Name1,3-dimethyl-2-(nitromethylidene)-1,3-diazinane
PubChem CID18340104
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name1,3-dimethyl-2-(nitromethylidene)-1,3-diazinane
SMILESCN1CCCN(C)C1=C[N+](=O)[O-]
InChIInChI=1S/C7H13N3O2/c1-8-4-3-5-9(2)7(8)6-10(11)12/h6H,3-5H2,1-2H3
InChIKeyDMCSSYRGZUFCPG-UHFFFAOYSA-N
XLogP0.33
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.33
H-Bond Donors ≤ 50
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

(2E)-1-methyl-2-(nitromethylidene)-1,3-diazinane
CID 12377313
(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
1-Ethyl-2-(nitromethylidene)hexahydropyrimidine
CID 70638739
2-(Nitromethylidene)-1-propylhexahydropyrimidine
CID 70638809
(2E)-1,5,5-trimethyl-2-(nitromethylidene)-1,3-diazinane
CID 101127150
(2E)-1-ethyl-2-(nitromethylidene)-1,3-diazinane
CID 171377504
(2E)-2-(nitromethylidene)-1-propyl-1,3-diazinane
CID 171377505

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-(nitromethylidene)-1,3-diazinane?
The IUPAC name of 1,3-dimethyl-2-(nitromethylidene)-1,3-diazinane (CID 18340104) is 1,3-dimethyl-2-(nitromethylidene)-1,3-diazinane.
What is the SMILES notation for 1,3-dimethyl-2-(nitromethylidene)-1,3-diazinane?
The canonical SMILES for 1,3-dimethyl-2-(nitromethylidene)-1,3-diazinane is CN1CCCN(C)C1=C[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-2-(nitromethylidene)-1,3-diazinane?
The InChIKey is DMCSSYRGZUFCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-8-4-3-5-9(2)7(8)6-10(11)12/h6H,3-5H2,1-2H3.
What are the key properties of 1,3-dimethyl-2-(nitromethylidene)-1,3-diazinane?
1,3-dimethyl-2-(nitromethylidene)-1,3-diazinane has a molecular weight of 171.20 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(nitromethylidene)-1,3-diazinane is sourced from PubChem (CID 18340104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).