N-(methylaminomethoxymethyl)-N'-nitroethanimidamide

C5H12N4O3 — CID 172956423

IUPACN-(methylaminomethoxymethyl)-N'-nitroethanimidamide
SMILESCNCOCN/C(C)=N\[N+](=O)[O-]
InChIInChI=1S/C5H12N4O3/c1-5(8-9(10)11)7-4-12-3-6-2/h6H,3-4H2,1-2H3,(H,7,8)
InChIKeyFVQFVFNWWFRDPI-UHFFFAOYSA-N
MW176.18 g/mol
LogP-0.66
Rot. Bonds5

About N-(methylaminomethoxymethyl)-N'-nitroethanimidamide

N-(methylaminomethoxymethyl)-N'-nitroethanimidamide (PubChem CID 172956423) has the molecular formula C5H12N4O3 and a molecular weight of 176.18 g/mol. Its IUPAC name is N-(methylaminomethoxymethyl)-N'-nitroethanimidamide.

Molecular Properties

Compound NameN-(methylaminomethoxymethyl)-N'-nitroethanimidamide
PubChem CID172956423
Molecular FormulaC5H12N4O3
Molecular Weight176.18 g/mol
Exact Mass176.09
IUPAC NameN-(methylaminomethoxymethyl)-N'-nitroethanimidamide
SMILESCNCOCN/C(C)=N\[N+](=O)[O-]
InChIInChI=1S/C5H12N4O3/c1-5(8-9(10)11)7-4-12-3-6-2/h6H,3-4H2,1-2H3,(H,7,8)
InChIKeyFVQFVFNWWFRDPI-UHFFFAOYSA-N
XLogP-0.66
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

methylaminomethyl nitrate
CID 59287819
methyl N-methyl-N'-nitrocarbamimidate
CID 135581711
(1Z)-N-nitroethanimidate
CID 22649980
1-ethyl-3-methyl-2-nitroguanidine;molecular iodine
CID 172972089
N'-nitroethanimidamide
CID 90887679
methyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate
CID 135498149
1-amino-3-methyl-2-nitroguanidine
CID 175201696
N-nitro-1-propoxymethanimidic acid
CID 175684402
1-butyl-2-nitroguanidine
CID 135996675
1-methyl-2-nitro-3-propan-2-ylguanidine
CID 136651170
N-methyl-1-[(3-nitrophenyl)methoxy]methanamine
CID 175338015
ethyl N,N-dimethyl-N'-nitrocarbamimidate
CID 87633154

Frequently Asked Questions

What is the IUPAC name of N-(methylaminomethoxymethyl)-N'-nitroethanimidamide?
The IUPAC name of N-(methylaminomethoxymethyl)-N'-nitroethanimidamide (CID 172956423) is N-(methylaminomethoxymethyl)-N'-nitroethanimidamide.
What is the SMILES notation for N-(methylaminomethoxymethyl)-N'-nitroethanimidamide?
The canonical SMILES for N-(methylaminomethoxymethyl)-N'-nitroethanimidamide is CNCOCN/C(C)=N\[N+](=O)[O-].
What is the InChIKey of N-(methylaminomethoxymethyl)-N'-nitroethanimidamide?
The InChIKey is FVQFVFNWWFRDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N4O3/c1-5(8-9(10)11)7-4-12-3-6-2/h6H,3-4H2,1-2H3,(H,7,8).
What are the key properties of N-(methylaminomethoxymethyl)-N'-nitroethanimidamide?
N-(methylaminomethoxymethyl)-N'-nitroethanimidamide has a molecular weight of 176.18 g/mol, XLogP of -0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methylaminomethoxymethyl)-N'-nitroethanimidamide is sourced from PubChem (CID 172956423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).