N-iodo-2-methyl-1-nitrosobutan-2-amine

C5H11IN2O — CID 163802152

IUPACN-iodo-2-methyl-1-nitrosobutan-2-amine
SMILESCCC(C)(CN=O)NI
InChIInChI=1S/C5H11IN2O/c1-3-5(2,8-6)4-7-9/h8H,3-4H2,1-2H3
InChIKeyNFXRNGLVOWRKSO-UHFFFAOYSA-N
MW242.06 g/mol
LogP1.86
Rot. Bonds4

About N-iodo-2-methyl-1-nitrosobutan-2-amine

N-iodo-2-methyl-1-nitrosobutan-2-amine (PubChem CID 163802152) has the molecular formula C5H11IN2O and a molecular weight of 242.06 g/mol. Its IUPAC name is N-iodo-2-methyl-1-nitrosobutan-2-amine.

Molecular Properties

Compound NameN-iodo-2-methyl-1-nitrosobutan-2-amine
PubChem CID163802152
Molecular FormulaC5H11IN2O
Molecular Weight242.06 g/mol
Exact Mass241.99
IUPAC NameN-iodo-2-methyl-1-nitrosobutan-2-amine
SMILESCCC(C)(CN=O)NI
InChIInChI=1S/C5H11IN2O/c1-3-5(2,8-6)4-7-9/h8H,3-4H2,1-2H3
InChIKeyNFXRNGLVOWRKSO-UHFFFAOYSA-N
XLogP1.86
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.06
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze N-iodo-2-methyl-1-nitrosobutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-iodo-2-methyl-1-nitrosobutan-2-amine?
The IUPAC name of N-iodo-2-methyl-1-nitrosobutan-2-amine (CID 163802152) is N-iodo-2-methyl-1-nitrosobutan-2-amine.
What is the SMILES notation for N-iodo-2-methyl-1-nitrosobutan-2-amine?
The canonical SMILES for N-iodo-2-methyl-1-nitrosobutan-2-amine is CCC(C)(CN=O)NI.
What is the InChIKey of N-iodo-2-methyl-1-nitrosobutan-2-amine?
The InChIKey is NFXRNGLVOWRKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11IN2O/c1-3-5(2,8-6)4-7-9/h8H,3-4H2,1-2H3.
What are the key properties of N-iodo-2-methyl-1-nitrosobutan-2-amine?
N-iodo-2-methyl-1-nitrosobutan-2-amine has a molecular weight of 242.06 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodo-2-methyl-1-nitrosobutan-2-amine is sourced from PubChem (CID 163802152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).