N-(iodomethyl)-3-nitrosopropan-1-amine oxide

C4H9IN2O2 — CID 163820773

IUPACN-(iodomethyl)-3-nitrosopropan-1-amine oxide
SMILESO=NCCC[NH+]([O-])CI
InChIInChI=1S/C4H9IN2O2/c5-4-7(9)3-1-2-6-8/h7H,1-4H2
InChIKeyNVFFIBCKFKTKGU-UHFFFAOYSA-N
MW244.03 g/mol
LogP-0.08
Rot. Bonds5

About N-(iodomethyl)-3-nitrosopropan-1-amine oxide

N-(iodomethyl)-3-nitrosopropan-1-amine oxide (PubChem CID 163820773) has the molecular formula C4H9IN2O2 and a molecular weight of 244.03 g/mol. Its IUPAC name is N-(iodomethyl)-3-nitrosopropan-1-amine oxide.

Molecular Properties

Compound NameN-(iodomethyl)-3-nitrosopropan-1-amine oxide
PubChem CID163820773
Molecular FormulaC4H9IN2O2
Molecular Weight244.03 g/mol
Exact Mass243.97
IUPAC NameN-(iodomethyl)-3-nitrosopropan-1-amine oxide
SMILESO=NCCC[NH+]([O-])CI
InChIInChI=1S/C4H9IN2O2/c5-4-7(9)3-1-2-6-8/h7H,1-4H2
InChIKeyNVFFIBCKFKTKGU-UHFFFAOYSA-N
XLogP-0.08
TPSA56.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.03
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-iodo-4-nitrosobutane
CID 163865230
1-azido-3-nitrosopropane
CID 90131569
(Z)-6-nitroso-3-propan-2-ylhex-2-ene
CID 163554902
ethane;1-nitrosobutane;pentane
CID 144748325
azane;1-nitrosopentane
CID 174758116
8-nitrosooctan-3-one
CID 90742568
4-nitrosobutylhydrazine
CID 90208795
N-methyl-7-nitrosoheptan-1-amine
CID 143959135
10-nitrosodecanamide
CID 146175538
12-nitrosododecyldiazene
CID 122463248
8-methyl-1-nitrosononane
CID 163867680
2-nitrosoethylphosphonic acid
CID 88729082

Frequently Asked Questions

What is the IUPAC name of N-(iodomethyl)-3-nitrosopropan-1-amine oxide?
The IUPAC name of N-(iodomethyl)-3-nitrosopropan-1-amine oxide (CID 163820773) is N-(iodomethyl)-3-nitrosopropan-1-amine oxide.
What is the SMILES notation for N-(iodomethyl)-3-nitrosopropan-1-amine oxide?
The canonical SMILES for N-(iodomethyl)-3-nitrosopropan-1-amine oxide is O=NCCC[NH+]([O-])CI.
What is the InChIKey of N-(iodomethyl)-3-nitrosopropan-1-amine oxide?
The InChIKey is NVFFIBCKFKTKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9IN2O2/c5-4-7(9)3-1-2-6-8/h7H,1-4H2.
What are the key properties of N-(iodomethyl)-3-nitrosopropan-1-amine oxide?
N-(iodomethyl)-3-nitrosopropan-1-amine oxide has a molecular weight of 244.03 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(iodomethyl)-3-nitrosopropan-1-amine oxide is sourced from PubChem (CID 163820773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).