2-methyl-1,1-dinitroguanidine

C2H5N5O4 — CID 21424116

IUPAC2-methyl-1,1-dinitroguanidine
SMILESC/N=C(\N)N([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C2H5N5O4/c1-4-2(3)5(6(8)9)7(10)11/h1H3,(H2,3,4)
InChIKeyMJPCOTCPKZTNHX-UHFFFAOYSA-N
MW163.09 g/mol
LogP-1.38
Rot. Bonds2

About 2-methyl-1,1-dinitroguanidine

2-methyl-1,1-dinitroguanidine (PubChem CID 21424116) has the molecular formula C2H5N5O4 and a molecular weight of 163.09 g/mol. Its IUPAC name is 2-methyl-1,1-dinitroguanidine.

Molecular Properties

Compound Name2-methyl-1,1-dinitroguanidine
PubChem CID21424116
Molecular FormulaC2H5N5O4
Molecular Weight163.09 g/mol
Exact Mass163.03
IUPAC Name2-methyl-1,1-dinitroguanidine
SMILESC/N=C(\N)N([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C2H5N5O4/c1-4-2(3)5(6(8)9)7(10)11/h1H3,(H2,3,4)
InChIKeyMJPCOTCPKZTNHX-UHFFFAOYSA-N
XLogP-1.38
TPSA127.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.09
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

silver;acetamide;nitrate;hydrobromide
CID 174892203
ethyl N,N'-dimethyl-N-nitrocarbamimidate
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nitric acid;1,1,2-triaminoguanidine
CID 87083065
1-(hydroxyamino)-1-methyl-2-nitroguanidine
CID 135545577
N'-nitroethanimidamide
CID 90887679
1-ethyl-1,2-dimethylguanidine
CID 21191499
1-ethyl-2-nitro-1-nitrosoguanidine
CID 20238
N-methyl-N-[2-[methyl(nitro)amino]ethyl]nitramide
CID 20123
2-[(N'-methylcarbamimidoyl)amino]ethyl nitrate
CID 177489322
azanium;urea;nitrate
CID 10130003
bis(nitric acid);urea
CID 163580845
azanium;urea;nitrate
CID 172844548

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,1-dinitroguanidine?
The IUPAC name of 2-methyl-1,1-dinitroguanidine (CID 21424116) is 2-methyl-1,1-dinitroguanidine.
What is the SMILES notation for 2-methyl-1,1-dinitroguanidine?
The canonical SMILES for 2-methyl-1,1-dinitroguanidine is C/N=C(\N)N([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-methyl-1,1-dinitroguanidine?
The InChIKey is MJPCOTCPKZTNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5N5O4/c1-4-2(3)5(6(8)9)7(10)11/h1H3,(H2,3,4).
What are the key properties of 2-methyl-1,1-dinitroguanidine?
2-methyl-1,1-dinitroguanidine has a molecular weight of 163.09 g/mol, XLogP of -1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1-dinitroguanidine is sourced from PubChem (CID 21424116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).