2,2-dibromo-N-ethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide

C10H17Br2N3O3 — CID 139694566

IUPAC2,2-dibromo-N-ethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
SMILESCCN/C(=N\CC1COCC1C)C(Br)(Br)[N+](=O)[O-]
InChIInChI=1S/C10H17Br2N3O3/c1-3-13-9(10(11,12)15(16)17)14-4-8-6-18-5-7(8)2/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyXSIQWVQCRFCWDW-UHFFFAOYSA-N
MW387.07 g/mol
LogP2.00
Rot. Bonds5

About 2,2-dibromo-N-ethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide

2,2-dibromo-N-ethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide (PubChem CID 139694566) has the molecular formula C10H17Br2N3O3 and a molecular weight of 387.07 g/mol. Its IUPAC name is 2,2-dibromo-N-ethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide.

Molecular Properties

Compound Name2,2-dibromo-N-ethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
PubChem CID139694566
Molecular FormulaC10H17Br2N3O3
Molecular Weight387.07 g/mol
Exact Mass384.96
IUPAC Name2,2-dibromo-N-ethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
SMILESCCN/C(=N\CC1COCC1C)C(Br)(Br)[N+](=O)[O-]
InChIInChI=1S/C10H17Br2N3O3/c1-3-13-9(10(11,12)15(16)17)14-4-8-6-18-5-7(8)2/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyXSIQWVQCRFCWDW-UHFFFAOYSA-N
XLogP2.00
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.07
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 2,2-dibromo-N-ethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide 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 2,2-dibromo-N-ethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The IUPAC name of 2,2-dibromo-N-ethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide (CID 139694566) is 2,2-dibromo-N-ethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide.
What is the SMILES notation for 2,2-dibromo-N-ethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The canonical SMILES for 2,2-dibromo-N-ethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide is CCN/C(=N\CC1COCC1C)C(Br)(Br)[N+](=O)[O-].
What is the InChIKey of 2,2-dibromo-N-ethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The InChIKey is XSIQWVQCRFCWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Br2N3O3/c1-3-13-9(10(11,12)15(16)17)14-4-8-6-18-5-7(8)2/h7-8H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2,2-dibromo-N-ethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
2,2-dibromo-N-ethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide has a molecular weight of 387.07 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-N-ethyl-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide is sourced from PubChem (CID 139694566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).