N,N-dimethyl-2,2-dinitroethanamine

C4H9N3O4 — CID 15751539

IUPACN,N-dimethyl-2,2-dinitroethanamine
SMILESCN(C)CC([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H9N3O4/c1-5(2)3-4(6(8)9)7(10)11/h4H,3H2,1-2H3
InChIKeyDDZZVYLXSQHWND-UHFFFAOYSA-N
MW163.13 g/mol
LogP-0.57
Rot. Bonds4

About N,N-dimethyl-2,2-dinitroethanamine

N,N-dimethyl-2,2-dinitroethanamine (PubChem CID 15751539) has the molecular formula C4H9N3O4 and a molecular weight of 163.13 g/mol. Its IUPAC name is N,N-dimethyl-2,2-dinitroethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2,2-dinitroethanamine
PubChem CID15751539
Molecular FormulaC4H9N3O4
Molecular Weight163.13 g/mol
Exact Mass163.06
IUPAC NameN,N-dimethyl-2,2-dinitroethanamine
SMILESCN(C)CC([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H9N3O4/c1-5(2)3-4(6(8)9)7(10)11/h4H,3H2,1-2H3
InChIKeyDDZZVYLXSQHWND-UHFFFAOYSA-N
XLogP-0.57
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethylamine, N-ethyl-N,2,2-trinitro-
CID 13141269
N,N,N-Trimethyl-N-(2,2-dinitroethyl)ammonium cation
CID 171384008
2-fluoro-N,N,N-trimethyl-2,2-dinitroethanaminium
CID 4410306
1-Diethylamino-2,2-dinitropropane
CID 13498213
Tris-(2,2-dinitroethyl)-amine
CID 129771695
2-fluoro-N,N-dimethyl-2,2-dinitroethanamine
CID 119095712
N,N-diethyl-2-nitroethanamine
CID 15642322
N,N-Dimethyl-2-nitroethan-1-amine
CID 46835669
1,1-Dimethyl-2-nitroaziridin-1-ium
CID 87663433
N,N-dimethyl-1-nitroethanamine
CID 126755202
N-(1,2-dinitroethyl)-N-ethylhydroxylamine
CID 141317101
CID 161747929
CID 161747929

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2,2-dinitroethanamine?
The IUPAC name of N,N-dimethyl-2,2-dinitroethanamine (CID 15751539) is N,N-dimethyl-2,2-dinitroethanamine.
What is the SMILES notation for N,N-dimethyl-2,2-dinitroethanamine?
The canonical SMILES for N,N-dimethyl-2,2-dinitroethanamine is CN(C)CC([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-2,2-dinitroethanamine?
The InChIKey is DDZZVYLXSQHWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O4/c1-5(2)3-4(6(8)9)7(10)11/h4H,3H2,1-2H3.
What are the key properties of N,N-dimethyl-2,2-dinitroethanamine?
N,N-dimethyl-2,2-dinitroethanamine has a molecular weight of 163.13 g/mol, XLogP of -0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2,2-dinitroethanamine is sourced from PubChem (CID 15751539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).