2-(3-methylpent-2-enyl)-1-nitroguanidine

C7H14N4O2 — CID 73189286

IUPAC2-(3-methylpent-2-enyl)-1-nitroguanidine
SMILESCCC(C)=CC/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C7H14N4O2/c1-3-6(2)4-5-9-7(8)10-11(12)13/h4H,3,5H2,1-2H3,(H3,8,9,10)
InChIKeyLALCKZCXSBDMGA-UHFFFAOYSA-N
MW186.22 g/mol
LogP0.44
Rot. Bonds4

About 2-(3-methylpent-2-enyl)-1-nitroguanidine

2-(3-methylpent-2-enyl)-1-nitroguanidine (PubChem CID 73189286) has the molecular formula C7H14N4O2 and a molecular weight of 186.22 g/mol. Its IUPAC name is 2-(3-methylpent-2-enyl)-1-nitroguanidine.

Molecular Properties

Compound Name2-(3-methylpent-2-enyl)-1-nitroguanidine
PubChem CID73189286
Molecular FormulaC7H14N4O2
Molecular Weight186.22 g/mol
Exact Mass186.11
IUPAC Name2-(3-methylpent-2-enyl)-1-nitroguanidine
SMILESCCC(C)=CC/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C7H14N4O2/c1-3-6(2)4-5-9-7(8)10-11(12)13/h4H,3,5H2,1-2H3,(H3,8,9,10)
InChIKeyLALCKZCXSBDMGA-UHFFFAOYSA-N
XLogP0.44
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.22
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-nitro-2-(2,2,2-trinitroethyl)guanidine
CID 12938666
1-nitro-2-nitrosoguanidine
CID 57478244
2-amino-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 14179321
(2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride
CID 170844430
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-methylpentanamide
CID 154445908
1-nitro-2-(pyridin-4-ylmethyl)guanidine
CID 13382812
5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide
CID 135364236
2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;fluoro acetate
CID 24986807
(2E)-2-[(E)-[amino(nitramido)methylidene]hydrazinylidene]acetic acid
CID 15547784
N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364205
N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364184
2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide
CID 135364274

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpent-2-enyl)-1-nitroguanidine?
The IUPAC name of 2-(3-methylpent-2-enyl)-1-nitroguanidine (CID 73189286) is 2-(3-methylpent-2-enyl)-1-nitroguanidine.
What is the SMILES notation for 2-(3-methylpent-2-enyl)-1-nitroguanidine?
The canonical SMILES for 2-(3-methylpent-2-enyl)-1-nitroguanidine is CCC(C)=CC/N=C(\N)N[N+](=O)[O-].
What is the InChIKey of 2-(3-methylpent-2-enyl)-1-nitroguanidine?
The InChIKey is LALCKZCXSBDMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O2/c1-3-6(2)4-5-9-7(8)10-11(12)13/h4H,3,5H2,1-2H3,(H3,8,9,10).
What are the key properties of 2-(3-methylpent-2-enyl)-1-nitroguanidine?
2-(3-methylpent-2-enyl)-1-nitroguanidine has a molecular weight of 186.22 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpent-2-enyl)-1-nitroguanidine is sourced from PubChem (CID 73189286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).