(E)-1-N'-(4,4-dimethylpentyl)-2-nitroethene-1,1-diamine

C9H19N3O2 — CID 59463868

IUPAC(E)-1-N'-(4,4-dimethylpentyl)-2-nitroethene-1,1-diamine
SMILESCC(C)(C)CCCN/C(N)=C/[N+](=O)[O-]
InChIInChI=1S/C9H19N3O2/c1-9(2,3)5-4-6-11-8(10)7-12(13)14/h7,11H,4-6,10H2,1-3H3/b8-7+
InChIKeyNJBUVGURRZWTCD-BQYQJAHWSA-N
MW201.27 g/mol
LogP1.44
Rot. Bonds5

About (E)-1-N'-(4,4-dimethylpentyl)-2-nitroethene-1,1-diamine

(E)-1-N'-(4,4-dimethylpentyl)-2-nitroethene-1,1-diamine (PubChem CID 59463868) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is (E)-1-N'-(4,4-dimethylpentyl)-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N'-(4,4-dimethylpentyl)-2-nitroethene-1,1-diamine
PubChem CID59463868
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Name(E)-1-N'-(4,4-dimethylpentyl)-2-nitroethene-1,1-diamine
SMILESCC(C)(C)CCCN/C(N)=C/[N+](=O)[O-]
InChIInChI=1S/C9H19N3O2/c1-9(2,3)5-4-6-11-8(10)7-12(13)14/h7,11H,4-6,10H2,1-3H3/b8-7+
InChIKeyNJBUVGURRZWTCD-BQYQJAHWSA-N
XLogP1.44
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate
CID 173489250
N-(4,4-dimethylpentyl)cyclopropanecarboxamide
CID 110421021
1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine
CID 111637998
N-(5,5-dimethylhexyl)-6,6-dimethylheptanamide
CID 155613162
2-carbamimidoyl-1-(3,3-dimethylbutyl)guanidine;nitric acid
CID 176541851
(E)-1-N-butyl-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 140634457
N-(4,4-dimethylpentyl)-6-oxohexanamide
CID 171520123
(E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene
CID 134875400
N-(4,4-dimethylpentyl)-N'-methylethanimidamide
CID 59630968
(4-amino-4-methylpentyl)urea
CID 146343367
1-butyl-2-(5,5-dimethylhexyl)guanidine
CID 111101409
1-butyl-2-nitroguanidine
CID 135996675

Frequently Asked Questions

What is the IUPAC name of (E)-1-N'-(4,4-dimethylpentyl)-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N'-(4,4-dimethylpentyl)-2-nitroethene-1,1-diamine (CID 59463868) is (E)-1-N'-(4,4-dimethylpentyl)-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N'-(4,4-dimethylpentyl)-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N'-(4,4-dimethylpentyl)-2-nitroethene-1,1-diamine is CC(C)(C)CCCN/C(N)=C/[N+](=O)[O-].
What is the InChIKey of (E)-1-N'-(4,4-dimethylpentyl)-2-nitroethene-1,1-diamine?
The InChIKey is NJBUVGURRZWTCD-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-9(2,3)5-4-6-11-8(10)7-12(13)14/h7,11H,4-6,10H2,1-3H3/b8-7+.
What are the key properties of (E)-1-N'-(4,4-dimethylpentyl)-2-nitroethene-1,1-diamine?
(E)-1-N'-(4,4-dimethylpentyl)-2-nitroethene-1,1-diamine has a molecular weight of 201.27 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N'-(4,4-dimethylpentyl)-2-nitroethene-1,1-diamine is sourced from PubChem (CID 59463868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).