1-N-ethyl-2-nitro-1-N'-(oxolan-3-ylmethyl)ethene-1,1-diamine

C9H17N3O3 — CID 67620460

IUPAC1-N-ethyl-2-nitro-1-N'-(oxolan-3-ylmethyl)ethene-1,1-diamine
SMILESCCNC(=C[N+](=O)[O-])NCC1CCOC1
InChIInChI=1S/C9H17N3O3/c1-2-10-9(6-12(13)14)11-5-8-3-4-15-7-8/h6,8,10-11H,2-5,7H2,1H3
InChIKeyXRRCCGWTVBDWJZ-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.30
Rot. Bonds6

About 1-N-ethyl-2-nitro-1-N'-(oxolan-3-ylmethyl)ethene-1,1-diamine

1-N-ethyl-2-nitro-1-N'-(oxolan-3-ylmethyl)ethene-1,1-diamine (PubChem CID 67620460) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-N-ethyl-2-nitro-1-N'-(oxolan-3-ylmethyl)ethene-1,1-diamine.

Molecular Properties

Compound Name1-N-ethyl-2-nitro-1-N'-(oxolan-3-ylmethyl)ethene-1,1-diamine
PubChem CID67620460
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name1-N-ethyl-2-nitro-1-N'-(oxolan-3-ylmethyl)ethene-1,1-diamine
SMILESCCNC(=C[N+](=O)[O-])NCC1CCOC1
InChIInChI=1S/C9H17N3O3/c1-2-10-9(6-12(13)14)11-5-8-3-4-15-7-8/h6,8,10-11H,2-5,7H2,1H3
InChIKeyXRRCCGWTVBDWJZ-UHFFFAOYSA-N
XLogP0.30
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.30
H-Bond Donors ≤ 52
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

1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine
CID 67621511
2-nitro-1-(oxolan-3-ylmethyl)guanidine
CID 137133190
N-(oxolan-3-ylmethyl)but-2-enamide
CID 112727361
2-methyl-N-(oxolan-3-ylmethyl)propanamide
CID 60757135
N-ethyl-2,2-dimethyl-3-(oxolan-3-ylmethylamino)propanamide
CID 115888011
2-oxo-2-(oxolan-3-ylmethylamino)acetic acid
CID 62824224
2-(oxolan-3-ylmethylcarbamoylamino)butanoic acid
CID 62823323
1-cyclopropyl-3-ethyl-1-[[(3R)-oxolan-3-yl]methyl]urea
CID 97028885
1-cyclopropyl-3-ethyl-1-(oxolan-3-ylmethyl)urea
CID 71940583
N-(oxolan-3-ylmethyl)propan-1-amine
CID 22355248
1-ethyl-2-[(1-methylcyclopropyl)methyl]-3-(oxolan-3-ylmethyl)guanidine
CID 119162854
2-amino-2-methyl-N-(oxolan-3-ylmethyl)butanamide
CID 79797743

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-2-nitro-1-N'-(oxolan-3-ylmethyl)ethene-1,1-diamine?
The IUPAC name of 1-N-ethyl-2-nitro-1-N'-(oxolan-3-ylmethyl)ethene-1,1-diamine (CID 67620460) is 1-N-ethyl-2-nitro-1-N'-(oxolan-3-ylmethyl)ethene-1,1-diamine.
What is the SMILES notation for 1-N-ethyl-2-nitro-1-N'-(oxolan-3-ylmethyl)ethene-1,1-diamine?
The canonical SMILES for 1-N-ethyl-2-nitro-1-N'-(oxolan-3-ylmethyl)ethene-1,1-diamine is CCNC(=C[N+](=O)[O-])NCC1CCOC1.
What is the InChIKey of 1-N-ethyl-2-nitro-1-N'-(oxolan-3-ylmethyl)ethene-1,1-diamine?
The InChIKey is XRRCCGWTVBDWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-2-10-9(6-12(13)14)11-5-8-3-4-15-7-8/h6,8,10-11H,2-5,7H2,1H3.
What are the key properties of 1-N-ethyl-2-nitro-1-N'-(oxolan-3-ylmethyl)ethene-1,1-diamine?
1-N-ethyl-2-nitro-1-N'-(oxolan-3-ylmethyl)ethene-1,1-diamine has a molecular weight of 215.25 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-2-nitro-1-N'-(oxolan-3-ylmethyl)ethene-1,1-diamine is sourced from PubChem (CID 67620460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).