N,N-dimethyl-4,4-dinitrobut-3-en-1-amine

C6H11N3O4 — CID 175525236

IUPACN,N-dimethyl-4,4-dinitrobut-3-en-1-amine
SMILESCN(C)CCC=C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H11N3O4/c1-7(2)5-3-4-6(8(10)11)9(12)13/h4H,3,5H2,1-2H3
InChIKeyNNFTVFQJGPEHQG-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.33
Rot. Bonds5

About N,N-dimethyl-4,4-dinitrobut-3-en-1-amine

N,N-dimethyl-4,4-dinitrobut-3-en-1-amine (PubChem CID 175525236) has the molecular formula C6H11N3O4 and a molecular weight of 189.17 g/mol. Its IUPAC name is N,N-dimethyl-4,4-dinitrobut-3-en-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-4,4-dinitrobut-3-en-1-amine
PubChem CID175525236
Molecular FormulaC6H11N3O4
Molecular Weight189.17 g/mol
Exact Mass189.07
IUPAC NameN,N-dimethyl-4,4-dinitrobut-3-en-1-amine
SMILESCN(C)CCC=C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H11N3O4/c1-7(2)5-3-4-6(8(10)11)9(12)13/h4H,3,5H2,1-2H3
InChIKeyNNFTVFQJGPEHQG-UHFFFAOYSA-N
XLogP0.33
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5,5-dimethyl-1,1-dinitrohex-1-ene
CID 154425295
5-(dimethylamino)-2-methylpent-2-enamide;hydrochloride
CID 141073365
N-methyl-N-[2-[methyl(nitro)amino]ethyl]nitramide
CID 20123
chloro 5-(dimethylamino)-2-methylpent-2-enoate
CID 141297065
5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid
CID 161495453
(Z)-N,N,4,6-tetramethylhept-3-en-1-amine
CID 163544374
3-amino-6-(dimethylamino)hex-3-en-2-ol
CID 173161121
N-(2-hydroxyethyl)-N-methylnitramide;nitric acid
CID 23619411
13-(dimethylamino)-10-methyltridec-10-enamide
CID 173440462
ethane;ethene;(E)-3-nitrohept-3-ene
CID 143326374
2-methylprop-2-enoyl 5-(dimethylamino)-2-methylpent-2-enoate
CID 174390387
chloromethyl 5-(dimethylamino)-2-methylpent-2-enoate;hydrochloride
CID 175387120

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4,4-dinitrobut-3-en-1-amine?
The IUPAC name of N,N-dimethyl-4,4-dinitrobut-3-en-1-amine (CID 175525236) is N,N-dimethyl-4,4-dinitrobut-3-en-1-amine.
What is the SMILES notation for N,N-dimethyl-4,4-dinitrobut-3-en-1-amine?
The canonical SMILES for N,N-dimethyl-4,4-dinitrobut-3-en-1-amine is CN(C)CCC=C([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-4,4-dinitrobut-3-en-1-amine?
The InChIKey is NNFTVFQJGPEHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O4/c1-7(2)5-3-4-6(8(10)11)9(12)13/h4H,3,5H2,1-2H3.
What are the key properties of N,N-dimethyl-4,4-dinitrobut-3-en-1-amine?
N,N-dimethyl-4,4-dinitrobut-3-en-1-amine has a molecular weight of 189.17 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4,4-dinitrobut-3-en-1-amine is sourced from PubChem (CID 175525236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).