N,N-diethyl-2,2-dinitropropan-1-amine

C7H15N3O4 — CID 13498213

IUPACN,N-diethyl-2,2-dinitropropan-1-amine
SMILESCCN(CC)CC(C)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H15N3O4/c1-4-8(5-2)6-7(3,9(11)12)10(13)14/h4-6H2,1-3H3
InChIKeyWXYVKHMASUPSRG-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.60
Rot. Bonds6

About N,N-diethyl-2,2-dinitropropan-1-amine

N,N-diethyl-2,2-dinitropropan-1-amine (PubChem CID 13498213) has the molecular formula C7H15N3O4 and a molecular weight of 205.21 g/mol. Its IUPAC name is N,N-diethyl-2,2-dinitropropan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-2,2-dinitropropan-1-amine
PubChem CID13498213
Molecular FormulaC7H15N3O4
Molecular Weight205.21 g/mol
Exact Mass205.11
IUPAC NameN,N-diethyl-2,2-dinitropropan-1-amine
SMILESCCN(CC)CC(C)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H15N3O4/c1-4-8(5-2)6-7(3,9(11)12)10(13)14/h4-6H2,1-3H3
InChIKeyWXYVKHMASUPSRG-UHFFFAOYSA-N
XLogP0.60
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.60
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

N-Nitrobis(2,2-dinitropropyl)amine
CID 141415
1-Propanamine, N,N,2-trimethyl-2-nitro-
CID 87945
N-Nitrosobis(2,2-dinitropropyl)amine
CID 141416
Tert-butyl-3,3-dinitroazetidine
CID 10954639
bis(2,2-dinitropropyl)-N-fluoroamine
CID 13866462
N,N,N-Trimethyl-N-(2,2-dinitroethyl)ammonium cation
CID 171384008
1-Propanamine, N,N-dimethyl-2-nitro-
CID 12336352
1-t-Butyl-3,3-dinitroazetidine hydrogen bromide
CID 86258297
N,N-diethyl-2-nitroethanamine
CID 15642322
N,N-dimethyl-2,2-dinitroethanamine
CID 15751539
1-Tertiarybutyl-3,3-dinitroazetidine hydrochloride
CID 20087052
3,3-Dinitro-1-propan-2-ylazetidine
CID 85765154

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2,2-dinitropropan-1-amine?
The IUPAC name of N,N-diethyl-2,2-dinitropropan-1-amine (CID 13498213) is N,N-diethyl-2,2-dinitropropan-1-amine.
What is the SMILES notation for N,N-diethyl-2,2-dinitropropan-1-amine?
The canonical SMILES for N,N-diethyl-2,2-dinitropropan-1-amine is CCN(CC)CC(C)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-2,2-dinitropropan-1-amine?
The InChIKey is WXYVKHMASUPSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O4/c1-4-8(5-2)6-7(3,9(11)12)10(13)14/h4-6H2,1-3H3.
What are the key properties of N,N-diethyl-2,2-dinitropropan-1-amine?
N,N-diethyl-2,2-dinitropropan-1-amine has a molecular weight of 205.21 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2,2-dinitropropan-1-amine is sourced from PubChem (CID 13498213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).