1-nitro-2-(oxolan-2-ylmethyl)-3-prop-2-enylguanidine

C9H16N4O3 — CID 54713807

IUPAC1-nitro-2-(oxolan-2-ylmethyl)-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CC1CCCO1)N[N+](=O)[O-]
InChIInChI=1S/C9H16N4O3/c1-2-5-10-9(12-13(14)15)11-7-8-4-3-6-16-8/h2,8H,1,3-7H2,(H2,10,11,12)
InChIKeyMADSXFYCYHWGEC-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.08
Rot. Bonds5

About 1-nitro-2-(oxolan-2-ylmethyl)-3-prop-2-enylguanidine

1-nitro-2-(oxolan-2-ylmethyl)-3-prop-2-enylguanidine (PubChem CID 54713807) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-nitro-2-(oxolan-2-ylmethyl)-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-nitro-2-(oxolan-2-ylmethyl)-3-prop-2-enylguanidine
PubChem CID54713807
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name1-nitro-2-(oxolan-2-ylmethyl)-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CC1CCCO1)N[N+](=O)[O-]
InChIInChI=1S/C9H16N4O3/c1-2-5-10-9(12-13(14)15)11-7-8-4-3-6-16-8/h2,8H,1,3-7H2,(H2,10,11,12)
InChIKeyMADSXFYCYHWGEC-UHFFFAOYSA-N
XLogP0.08
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-oxolan-2-yl]methyl]-1-prop-2-enyl-3-[(1S)-1-thiophen-2-ylethyl]guanidine
CID 95761125
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 110020583
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111355047
N'-(oxolan-2-ylmethyl)-N-prop-2-enylbutanediamide
CID 51362590
N-(oxolan-2-ylmethyl)prop-2-enamide
CID 15332973
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
2-(oxolan-2-ylmethylamino)-N-prop-2-enylpropanamide
CID 43086819
1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 110965796
1-[2-(oxolan-2-yl)ethyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 75369619
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111651764
1-methyl-2-nitro-3-(oxolan-2-ylmethyl)guanidine
CID 135532667
1-cyclopentyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110991164

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-(oxolan-2-ylmethyl)-3-prop-2-enylguanidine?
The IUPAC name of 1-nitro-2-(oxolan-2-ylmethyl)-3-prop-2-enylguanidine (CID 54713807) is 1-nitro-2-(oxolan-2-ylmethyl)-3-prop-2-enylguanidine.
What is the SMILES notation for 1-nitro-2-(oxolan-2-ylmethyl)-3-prop-2-enylguanidine?
The canonical SMILES for 1-nitro-2-(oxolan-2-ylmethyl)-3-prop-2-enylguanidine is C=CCN/C(=N\CC1CCCO1)N[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-(oxolan-2-ylmethyl)-3-prop-2-enylguanidine?
The InChIKey is MADSXFYCYHWGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-2-5-10-9(12-13(14)15)11-7-8-4-3-6-16-8/h2,8H,1,3-7H2,(H2,10,11,12).
What are the key properties of 1-nitro-2-(oxolan-2-ylmethyl)-3-prop-2-enylguanidine?
1-nitro-2-(oxolan-2-ylmethyl)-3-prop-2-enylguanidine has a molecular weight of 228.25 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-(oxolan-2-ylmethyl)-3-prop-2-enylguanidine is sourced from PubChem (CID 54713807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).