methyl N-methyl-N'-nitrocarbamimidate

C3H7N3O3 — CID 135581711

IUPACmethyl N-methyl-N'-nitrocarbamimidate
SMILESCN/C(=N\[N+](=O)[O-])OC
InChIInChI=1S/C3H7N3O3/c1-4-3(9-2)5-6(7)8/h1-2H3,(H,4,5)
InChIKeyZWHCDLXHQMBZRD-UHFFFAOYSA-N
MW133.11 g/mol
LogP-0.60
Rot. Bonds1

About methyl N-methyl-N'-nitrocarbamimidate

methyl N-methyl-N'-nitrocarbamimidate (PubChem CID 135581711) has the molecular formula C3H7N3O3 and a molecular weight of 133.11 g/mol. Its IUPAC name is methyl N-methyl-N'-nitrocarbamimidate.

Molecular Properties

Compound Namemethyl N-methyl-N'-nitrocarbamimidate
PubChem CID135581711
Molecular FormulaC3H7N3O3
Molecular Weight133.11 g/mol
Exact Mass133.05
IUPAC Namemethyl N-methyl-N'-nitrocarbamimidate
SMILESCN/C(=N\[N+](=O)[O-])OC
InChIInChI=1S/C3H7N3O3/c1-4-3(9-2)5-6(7)8/h1-2H3,(H,4,5)
InChIKeyZWHCDLXHQMBZRD-UHFFFAOYSA-N
XLogP-0.60
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.11
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
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': '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-methyl-2-nitro-3-propan-2-ylguanidine
CID 136651170
methanamine;1-methyl-2-nitroguanidine;2-nitroguanidine;hydrate
CID 172944229
(1Z)-N-nitroethanimidate
CID 22649980
1-ethyl-3-methyl-2-nitroguanidine;molecular iodine
CID 172972089
methyl nitrate
CID 11724
methyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate
CID 135498149
N-(methylaminomethoxymethyl)-N'-nitroethanimidamide
CID 172956423
calcium methyl nitrate
CID 87508998
N-methylmethanamine;nitric acid
CID 13379149
N-nitro-1-propoxymethanimidic acid
CID 175684402

Frequently Asked Questions

What is the IUPAC name of methyl N-methyl-N'-nitrocarbamimidate?
The IUPAC name of methyl N-methyl-N'-nitrocarbamimidate (CID 135581711) is methyl N-methyl-N'-nitrocarbamimidate.
What is the SMILES notation for methyl N-methyl-N'-nitrocarbamimidate?
The canonical SMILES for methyl N-methyl-N'-nitrocarbamimidate is CN/C(=N\[N+](=O)[O-])OC.
What is the InChIKey of methyl N-methyl-N'-nitrocarbamimidate?
The InChIKey is ZWHCDLXHQMBZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N3O3/c1-4-3(9-2)5-6(7)8/h1-2H3,(H,4,5).
What are the key properties of methyl N-methyl-N'-nitrocarbamimidate?
methyl N-methyl-N'-nitrocarbamimidate has a molecular weight of 133.11 g/mol, XLogP of -0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methyl-N'-nitrocarbamimidate is sourced from PubChem (CID 135581711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).