methanamine;1-methyl-2-nitroguanidine;2-nitroguanidine;hydrate

C4H17N9O5 — CID 172944229

IUPACmethanamine;1-methyl-2-nitroguanidine;2-nitroguanidine;hydrate
SMILESCN.CN/C(N)=N/[N+](=O)[O-].NC(N)=N[N+](=O)[O-].O
InChIInChI=1S/C2H6N4O2.CH4N4O2.CH5N.H2O/c1-4-2(3)5-6(7)8;2-1(3)4-5(6)7;1-2;/h1H3,(H3,3,4,5);(H4,2,3,4);2H2,1H3;1H2
InChIKeyXSMMSIFCXKQOAJ-UHFFFAOYSA-N
MW271.24 g/mol
LogP-4.09
Rot. Bonds2

About methanamine;1-methyl-2-nitroguanidine;2-nitroguanidine;hydrate

methanamine;1-methyl-2-nitroguanidine;2-nitroguanidine;hydrate (PubChem CID 172944229) has the molecular formula C4H17N9O5 and a molecular weight of 271.24 g/mol. Its IUPAC name is methanamine;1-methyl-2-nitroguanidine;2-nitroguanidine;hydrate.

Molecular Properties

Compound Namemethanamine;1-methyl-2-nitroguanidine;2-nitroguanidine;hydrate
PubChem CID172944229
Molecular FormulaC4H17N9O5
Molecular Weight271.24 g/mol
Exact Mass271.14
IUPAC Namemethanamine;1-methyl-2-nitroguanidine;2-nitroguanidine;hydrate
SMILESCN.CN/C(N)=N/[N+](=O)[O-].NC(N)=N[N+](=O)[O-].O
InChIInChI=1S/C2H6N4O2.CH4N4O2.CH5N.H2O/c1-4-2(3)5-6(7)8;2-1(3)4-5(6)7;1-2;/h1H3,(H3,3,4,5);(H4,2,3,4);2H2,1H3;1H2
InChIKeyXSMMSIFCXKQOAJ-UHFFFAOYSA-N
XLogP-4.09
TPSA258.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 5-4.09
H-Bond Donors ≤ 55
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

1-amino-3-methyl-2-nitroguanidine
CID 175201696
N'-nitroethanimidamide
CID 90887679
1-butyl-2-nitroguanidine
CID 135996675
N-[[(E)-N'-nitrocarbamimidoyl]amino]formamide
CID 135534645
methyl N-methyl-N'-nitrocarbamimidate
CID 135581711
1-(2-methylbut-3-yn-2-yl)-2-nitroguanidine
CID 135900700
methyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate
CID 135498149
2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid
CID 155227498
1-cyclopentyl-2-nitroguanidine
CID 137263514
1-[[4,6-bis[2-[(E)-N'-nitrocarbamimidoyl]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-nitroguanidine
CID 139262767
1-methyl-2-nitro-3-propan-2-ylguanidine
CID 136651170
1-(hydroxyamino)-1-methyl-2-nitroguanidine
CID 135545577

Frequently Asked Questions

What is the IUPAC name of methanamine;1-methyl-2-nitroguanidine;2-nitroguanidine;hydrate?
The IUPAC name of methanamine;1-methyl-2-nitroguanidine;2-nitroguanidine;hydrate (CID 172944229) is methanamine;1-methyl-2-nitroguanidine;2-nitroguanidine;hydrate.
What is the SMILES notation for methanamine;1-methyl-2-nitroguanidine;2-nitroguanidine;hydrate?
The canonical SMILES for methanamine;1-methyl-2-nitroguanidine;2-nitroguanidine;hydrate is CN.CN/C(N)=N/[N+](=O)[O-].NC(N)=N[N+](=O)[O-].O.
What is the InChIKey of methanamine;1-methyl-2-nitroguanidine;2-nitroguanidine;hydrate?
The InChIKey is XSMMSIFCXKQOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6N4O2.CH4N4O2.CH5N.H2O/c1-4-2(3)5-6(7)8;2-1(3)4-5(6)7;1-2;/h1H3,(H3,3,4,5);(H4,2,3,4);2H2,1H3;1H2.
What are the key properties of methanamine;1-methyl-2-nitroguanidine;2-nitroguanidine;hydrate?
methanamine;1-methyl-2-nitroguanidine;2-nitroguanidine;hydrate has a molecular weight of 271.24 g/mol, XLogP of -4.09, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;1-methyl-2-nitroguanidine;2-nitroguanidine;hydrate is sourced from PubChem (CID 172944229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).