1-nitro-2-(2,2,2-trinitroethyl)guanidine

C3H5N7O8 — CID 12938666

IUPAC1-nitro-2-(2,2,2-trinitroethyl)guanidine
SMILESN/C(=N\CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])N[N+](=O)[O-]
InChIInChI=1S/C3H5N7O8/c4-2(6-10(17)18)5-1-3(7(11)12,8(13)14)9(15)16/h1H2,(H3,4,5,6)
InChIKeyJLIGJQHIAFFVIF-UHFFFAOYSA-N
MW267.11 g/mol
LogP-2.43
Rot. Bonds6

About 1-nitro-2-(2,2,2-trinitroethyl)guanidine

1-nitro-2-(2,2,2-trinitroethyl)guanidine (PubChem CID 12938666) has the molecular formula C3H5N7O8 and a molecular weight of 267.11 g/mol. Its IUPAC name is 1-nitro-2-(2,2,2-trinitroethyl)guanidine.

Molecular Properties

Compound Name1-nitro-2-(2,2,2-trinitroethyl)guanidine
PubChem CID12938666
Molecular FormulaC3H5N7O8
Molecular Weight267.11 g/mol
Exact Mass267.02
IUPAC Name1-nitro-2-(2,2,2-trinitroethyl)guanidine
SMILESN/C(=N\CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])N[N+](=O)[O-]
InChIInChI=1S/C3H5N7O8/c4-2(6-10(17)18)5-1-3(7(11)12,8(13)14)9(15)16/h1H2,(H3,4,5,6)
InChIKeyJLIGJQHIAFFVIF-UHFFFAOYSA-N
XLogP-2.43
TPSA222.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.11
LogP ≤ 5-2.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylpent-2-enyl)-1-nitroguanidine
CID 73189286
1-nitro-2-nitrosoguanidine
CID 57478244
2-amino-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 14179321
1-nitro-2-(pyridin-4-ylmethyl)guanidine
CID 13382812
bis(2,2,2-trinitroethyl N-nitrocarbamate);hydrate
CID 139202149
(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
2-[3-[[[amino(nitramido)methylidene]amino]methyl]phenyl]-1-nitroguanidine
CID 18621880
1-nitro-2-[2-(pyrimidin-2-ylmethylsulfanyl)ethyl]guanidine
CID 20567726
3,3,3-trinitropropan-1-amine
CID 23423628
2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide
CID 135364274
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate
CID 13245618

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-(2,2,2-trinitroethyl)guanidine?
The IUPAC name of 1-nitro-2-(2,2,2-trinitroethyl)guanidine (CID 12938666) is 1-nitro-2-(2,2,2-trinitroethyl)guanidine.
What is the SMILES notation for 1-nitro-2-(2,2,2-trinitroethyl)guanidine?
The canonical SMILES for 1-nitro-2-(2,2,2-trinitroethyl)guanidine is N/C(=N\CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])N[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-(2,2,2-trinitroethyl)guanidine?
The InChIKey is JLIGJQHIAFFVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N7O8/c4-2(6-10(17)18)5-1-3(7(11)12,8(13)14)9(15)16/h1H2,(H3,4,5,6).
What are the key properties of 1-nitro-2-(2,2,2-trinitroethyl)guanidine?
1-nitro-2-(2,2,2-trinitroethyl)guanidine has a molecular weight of 267.11 g/mol, XLogP of -2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-(2,2,2-trinitroethyl)guanidine is sourced from PubChem (CID 12938666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).