2,2-dibromo-N-ethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide

C9H15Br2N3O3 — CID 139694571

IUPAC2,2-dibromo-N-ethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide
SMILESCCN/C(=N\CC1CCOC1)C(Br)(Br)[N+](=O)[O-]
InChIInChI=1S/C9H15Br2N3O3/c1-2-12-8(9(10,11)14(15)16)13-5-7-3-4-17-6-7/h7H,2-6H2,1H3,(H,12,13)
InChIKeyCANCQQHOHZRUKK-UHFFFAOYSA-N
MW373.05 g/mol
LogP1.75
Rot. Bonds5

About 2,2-dibromo-N-ethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide

2,2-dibromo-N-ethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide (PubChem CID 139694571) has the molecular formula C9H15Br2N3O3 and a molecular weight of 373.05 g/mol. Its IUPAC name is 2,2-dibromo-N-ethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide.

Molecular Properties

Compound Name2,2-dibromo-N-ethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide
PubChem CID139694571
Molecular FormulaC9H15Br2N3O3
Molecular Weight373.05 g/mol
Exact Mass370.95
IUPAC Name2,2-dibromo-N-ethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide
SMILESCCN/C(=N\CC1CCOC1)C(Br)(Br)[N+](=O)[O-]
InChIInChI=1S/C9H15Br2N3O3/c1-2-12-8(9(10,11)14(15)16)13-5-7-3-4-17-6-7/h7H,2-6H2,1H3,(H,12,13)
InChIKeyCANCQQHOHZRUKK-UHFFFAOYSA-N
XLogP1.75
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.05
LogP ≤ 51.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-N-ethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide?
The IUPAC name of 2,2-dibromo-N-ethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide (CID 139694571) is 2,2-dibromo-N-ethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide.
What is the SMILES notation for 2,2-dibromo-N-ethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide?
The canonical SMILES for 2,2-dibromo-N-ethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide is CCN/C(=N\CC1CCOC1)C(Br)(Br)[N+](=O)[O-].
What is the InChIKey of 2,2-dibromo-N-ethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide?
The InChIKey is CANCQQHOHZRUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Br2N3O3/c1-2-12-8(9(10,11)14(15)16)13-5-7-3-4-17-6-7/h7H,2-6H2,1H3,(H,12,13).
What are the key properties of 2,2-dibromo-N-ethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide?
2,2-dibromo-N-ethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide has a molecular weight of 373.05 g/mol, XLogP of 1.75, 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-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide is sourced from PubChem (CID 139694571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).